# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex4
_database_code_depnum_ccdc_archive 'CCDC 1553859'
_audit_update_record             
;
2017-06-02 deposited with the CCDC.
2017-09-14 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C20 H32 Cl3 Ni Ta'
_chemical_formula_moiety         'C20 H32 Cl3 Ni Ta'
_chemical_formula_weight         618.48
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   9.680(3)
_cell_length_b                   16.427(5)
_cell_length_c                   14.080(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.420(3)
_cell_angle_gamma                90.0000
_cell_volume                     2168.3(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4900
_cell_measurement_theta_min      3.18
_cell_measurement_theta_max      27.46
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.230
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1216.00
_exptl_absorpt_coefficient_mu    6.275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.200
_exptl_absorpt_correction_T_max  0.236

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            19778
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_theta_max         27.082
_diffrn_reflns_theta_min         3.179
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4750
_reflns_number_gt                4477
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1085
_refine_ls_wR_factor_gt          0.1063
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4750
_refine_ls_number_parameters     226
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0486P)²+14.4307P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         3.25
_refine_diff_density_min         -1.74
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Ni Ni 0.3393 1.1124
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ta Ta -0.7052 6.5227
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ta1 Ta 0.07313(2) 0.24437(2) 0.01565(2) 0.01531(10) Uani 1 4 d . . .
Ni1 Ni 0.08969(7) 0.16972(4) 0.19625(5) 0.01638(16) Uani 1 4 d . . .
Cl1 Cl 0.16403(18) 0.37265(9) -0.01294(12) 0.0288(3) Uani 1 4 d . . .
Cl2 Cl 0.09802(16) 0.21642(10) -0.14980(10) 0.0245(3) Uani 1 4 d . . .
Cl3 Cl -0.14530(14) 0.17360(8) -0.04729(10) 0.0216(3) Uani 1 4 d . . .
C1 C 0.2330(6) 0.1744(3) 0.0975(4) 0.0194(11) Uani 1 4 d . . .
C2 C 0.2569(6) 0.2355(3) 0.1710(5) 0.0178(11) Uani 1 4 d . . .
C3 C 0.1431(6) 0.2895(3) 0.1884(4) 0.0182(11) Uani 1 4 d . . .
C4 C 0.0003(6) 0.2878(3) 0.1335(4) 0.0172(11) Uani 1 4 d . . .
C5 C 0.3514(6) 0.1176(4) 0.0829(4) 0.0188(11) Uani 1 4 d . . .
C6 C 0.4484(7) 0.1695(4) 0.0345(5) 0.0282(14) Uani 1 4 d . . .
C7 C 0.4418(7) 0.0843(4) 0.1813(5) 0.0280(14) Uani 1 4 d . . .
C8 C 0.2868(7) 0.0474(4) 0.0139(5) 0.0255(13) Uani 1 4 d . . .
C9 C -0.1114(6) 0.3434(3) 0.1584(4) 0.0188(11) Uani 1 4 d . . .
C10 C -0.0750(7) 0.3674(4) 0.2669(5) 0.0280(13) Uani 1 4 d . . .
C11 C -0.2588(6) 0.3002(4) 0.1311(5) 0.0261(13) Uani 1 4 d . . .
C12 C -0.1214(7) 0.4214(4) 0.0955(5) 0.0282(14) Uani 1 4 d . . .
C13 C 0.0980(7) 0.1674(4) 0.3493(4) 0.0226(12) Uani 1 4 d . . .
C14 C 0.1967(7) 0.1128(4) 0.3317(4) 0.0237(12) Uani 1 4 d . . .
C15 C 0.1706(8) 0.0206(4) 0.3253(5) 0.0306(14) Uani 1 4 d . . .
C16 C 0.0992(7) -0.0097(4) 0.2203(5) 0.0285(14) Uani 1 4 d . . .
C17 C 0.0066(7) 0.0532(3) 0.1565(5) 0.0234(12) Uani 1 4 d . . .
C18 C -0.0963(6) 0.0997(4) 0.1834(5) 0.0235(12) Uani 1 4 d . . .
C19 C -0.1332(7) 0.0883(4) 0.2823(5) 0.0289(14) Uani 1 4 d . . .
C20 C -0.0487(7) 0.1454(4) 0.3627(5) 0.0267(13) Uani 1 4 d . . .
H6A H 0.487396 0.214101 0.076822 0.0127 Uiso 1 4 calc R . .
H6B H 0.524962 0.136348 0.023771 0.0127 Uiso 1 4 calc R . .
H6C H 0.393767 0.190236 -0.027135 0.0127 Uiso 1 4 calc R . .
H7A H 0.381758 0.054234 0.21366 0.0127 Uiso 1 4 calc R . .
H7B H 0.514703 0.049017 0.169192 0.0127 Uiso 1 4 calc R . .
H7C H 0.485283 0.128735 0.22211 0.0127 Uiso 1 4 calc R . .
H8A H 0.236577 0.069065 -0.048524 0.0127 Uiso 1 4 calc R . .
H8B H 0.361707 0.012097 0.005048 0.0127 Uiso 1 4 calc R . .
H8C H 0.221834 0.017102 0.041803 0.0127 Uiso 1 4 calc R . .
H10A H 0.014708 0.395673 0.283058 0.0127 Uiso 1 4 calc R . .
H10B H -0.148228 0.402332 0.278872 0.0127 Uiso 1 4 calc R . .
H10C H -0.068282 0.319387 0.306503 0.0127 Uiso 1 4 calc R . .
H11A H -0.253473 0.25039 0.167538 0.0127 Uiso 1 4 calc R . .
H11B H -0.329449 0.335126 0.146787 0.0127 Uiso 1 4 calc R . .
H11C H -0.284418 0.28836 0.06221 0.0127 Uiso 1 4 calc R . .
H12A H -0.148623 0.407106 0.027176 0.0127 Uiso 1 4 calc R . .
H12B H -0.191551 0.45738 0.110023 0.0127 Uiso 1 4 calc R . .
H12C H -0.030427 0.448136 0.109923 0.0127 Uiso 1 4 calc R . .
H13 H 0.139891 0.216236 0.385056 0.0127 Uiso 1 4 calc R . .
H14 H 0.296473 0.12889 0.35718 0.0127 Uiso 1 4 calc R . .
H15A H 0.261939 -0.006417 0.348184 0.0127 Uiso 1 4 calc R . .
H15B H 0.109503 0.006928 0.36808 0.0127 Uiso 1 4 calc R . .
H16A H 0.172529 -0.025451 0.187808 0.0127 Uiso 1 4 calc R . .
H16B H 0.039359 -0.056303 0.22412 0.0127 Uiso 1 4 calc R . .
H17 H -0.013341 0.041753 0.08606 0.0127 Uiso 1 4 calc R . .
H18 H -0.176869 0.115431 0.129223 0.0127 Uiso 1 4 calc R . .
H19A H -0.234211 0.098878 0.273458 0.0127 Uiso 1 4 calc R . .
H19B H -0.112416 0.032481 0.30345 0.0127 Uiso 1 4 calc R . .
H20A H -0.03595 0.119103 0.425949 0.0127 Uiso 1 4 calc R . .
H20B H -0.102099 0.195532 0.362007 0.0127 Uiso 1 4 calc R . .
H2 H 0.35087 0.24212 0.21113 0.0214 Uiso 1 4 calc R . .
H3 H 0.16839 0.32799 0.24027 0.0218 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ta1 Ni1 2.7914(11) yes . .
Ta1 Cl1 2.3565(17) yes . .
Ta1 Cl2 2.4443(17) yes . .
Ta1 Cl3 2.3820(14) yes . .
Ta1 C1 2.039(5) yes . .
Ta1 C2 2.456(5) yes . .
Ta1 C3 2.471(5) yes . .
Ta1 C4 2.084(6) yes . .
Ni1 C1 2.196(7) yes . .
Ni1 C2 2.049(6) yes . .
Ni1 C3 2.045(6) yes . .
Ni1 C4 2.216(5) yes . .
Ni1 C13 2.137(6) yes . .
Ni1 C14 2.145(6) yes . .
Ni1 C17 2.098(6) yes . .
Ni1 C18 2.106(6) yes . .
C1 C2 1.418(8) yes . .
C1 C5 1.530(8) yes . .
C2 C3 1.482(9) yes . .
C3 C4 1.406(7) yes . .
C4 C9 1.521(8) yes . .
C5 C6 1.546(10) yes . .
C5 C7 1.543(8) yes . .
C5 C8 1.537(8) yes . .
C9 C10 1.531(9) yes . .
C9 C11 1.553(8) yes . .
C9 C12 1.547(9) yes . .
C13 C14 1.378(9) yes . .
C13 C20 1.522(10) yes . .
C14 C15 1.534(9) yes . .
C15 C16 1.550(9) yes . .
C16 C17 1.510(8) yes . .
C17 C18 1.381(9) yes . .
C18 C19 1.533(10) yes . .
C19 C20 1.539(9) yes . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C6 H6A 0.961 no . .
C6 H6B 0.962 no . .
C6 H6C 0.959 no . .
C7 H7A 0.960 no . .
C7 H7B 0.960 no . .
C7 H7C 0.959 no . .
C8 H8A 0.960 no . .
C8 H8B 0.960 no . .
C8 H8C 0.960 no . .
C10 H10A 0.961 no . .
C10 H10B 0.960 no . .
C10 H10C 0.959 no . .
C11 H11A 0.960 no . .
C11 H11B 0.960 no . .
C11 H11C 0.960 no . .
C12 H12A 0.961 no . .
C12 H12B 0.960 no . .
C12 H12C 0.960 no . .
C13 H13 0.980 no . .
C14 H14 0.979 no . .
C15 H15A 0.970 no . .
C15 H15B 0.970 no . .
C16 H16A 0.970 no . .
C16 H16B 0.969 no . .
C17 H17 0.980 no . .
C18 H18 0.980 no . .
C19 H19A 0.970 no . .
C19 H19B 0.970 no . .
C20 H20A 0.970 no . .
C20 H20B 0.971 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Ni1 Ta1 Cl1 127.53(4) yes . . .
Ni1 Ta1 Cl2 142.06(5) yes . . .
Ni1 Ta1 Cl3 88.21(4) yes . . .
Ni1 Ta1 C1 51.24(19) yes . . .
Ni1 Ta1 C2 45.42(15) yes . . .
Ni1 Ta1 C3 45.23(13) yes . . .
Ni1 Ta1 C4 51.62(15) yes . . .
Cl1 Ta1 Cl2 82.85(6) yes . . .
Cl1 Ta1 Cl3 135.03(5) yes . . .
Cl1 Ta1 C1 109.74(17) yes . . .
Cl1 Ta1 C2 89.25(14) yes . . .
Cl1 Ta1 C3 82.95(14) yes . . .
Cl1 Ta1 C4 92.56(16) yes . . .
Cl2 Ta1 Cl3 80.96(5) yes . . .
Cl2 Ta1 C1 101.06(19) yes . . .
Cl2 Ta1 C2 128.02(16) yes . . .
Cl2 Ta1 C3 157.92(15) yes . . .
Cl2 Ta1 C4 163.02(14) yes . . .
Cl3 Ta1 C1 114.43(16) yes . . .
Cl3 Ta1 C2 132.94(15) yes . . .
Cl3 Ta1 C3 120.87(15) yes . . .
Cl3 Ta1 C4 91.05(15) yes . . .
C1 Ta1 C2 35.3(2) yes . . .
C1 Ta1 C3 68.2(2) yes . . .
C1 Ta1 C4 95.9(2) yes . . .
C2 Ta1 C3 35.0(2) yes . . .
C2 Ta1 C4 68.0(2) yes . . .
C3 Ta1 C4 34.7(2) yes . . .
Ta1 Ni1 C1 46.40(14) yes . . .
Ta1 Ni1 C2 58.60(16) yes . . .
Ta1 Ni1 C3 59.07(16) yes . . .
Ta1 Ni1 C4 47.49(16) yes . . .
Ta1 Ni1 C13 154.92(17) yes . . .
Ta1 Ni1 C14 155.08(18) yes . . .
Ta1 Ni1 C17 103.09(18) yes . . .
Ta1 Ni1 C18 107.93(17) yes . . .
C1 Ni1 C2 38.8(2) yes . . .
C1 Ni1 C3 74.0(2) yes . . .
C1 Ni1 C4 87.9(2) yes . . .
C1 Ni1 C13 140.2(2) yes . . .
C1 Ni1 C14 109.7(2) yes . . .
C1 Ni1 C17 97.1(2) yes . . .
C1 Ni1 C18 128.8(2) yes . . .
C2 Ni1 C3 42.5(2) yes . . .
C2 Ni1 C4 73.5(2) yes . . .
C2 Ni1 C13 110.6(2) yes . . .
C2 Ni1 C14 99.0(2) yes . . .
C2 Ni1 C17 134.5(3) yes . . .
C2 Ni1 C18 165.5(2) yes . . .
C3 Ni1 C4 38.3(2) yes . . .
C3 Ni1 C13 97.2(2) yes . . .
C3 Ni1 C14 113.3(2) yes . . .
C3 Ni1 C17 161.7(2) yes . . .
C3 Ni1 C18 138.0(2) yes . . .
C4 Ni1 C13 109.3(2) yes . . .
C4 Ni1 C14 142.2(2) yes . . .
C4 Ni1 C17 127.3(2) yes . . .
C4 Ni1 C18 101.7(2) yes . . .
C13 Ni1 C14 37.5(2) yes . . .
C13 Ni1 C17 99.7(3) yes . . .
C13 Ni1 C18 83.9(2) yes . . .
C14 Ni1 C17 84.7(2) yes . . .
C14 Ni1 C18 92.9(2) yes . . .
C17 Ni1 C18 38.4(3) yes . . .
Ta1 C1 Ni1 82.4(2) yes . . .
Ta1 C1 C2 88.6(3) yes . . .
Ta1 C1 C5 139.1(4) yes . . .
Ni1 C1 C2 65.0(4) yes . . .
Ni1 C1 C5 132.6(4) yes . . .
C2 C1 C5 122.6(5) yes . . .
Ta1 C2 Ni1 75.97(17) yes . . .
Ta1 C2 C1 56.1(3) yes . . .
Ta1 C2 C3 73.1(3) yes . . .
Ni1 C2 C1 76.2(4) yes . . .
Ni1 C2 C3 68.6(3) yes . . .
C1 C2 C3 123.5(5) yes . . .
Ta1 C3 Ni1 75.70(17) yes . . .
Ta1 C3 C2 71.9(3) yes . . .
Ta1 C3 C4 57.4(3) yes . . .
Ni1 C3 C2 68.9(3) yes . . .
Ni1 C3 C4 77.5(3) yes . . .
C2 C3 C4 124.5(5) yes . . .
Ta1 C4 Ni1 80.9(2) yes . . .
Ta1 C4 C3 87.9(4) yes . . .
Ta1 C4 C9 142.2(4) yes . . .
Ni1 C4 C3 64.3(3) yes . . .
Ni1 C4 C9 131.5(4) yes . . .
C3 C4 C9 121.3(5) yes . . .
C1 C5 C6 106.3(5) yes . . .
C1 C5 C7 111.8(5) yes . . .
C1 C5 C8 110.0(4) yes . . .
C6 C5 C7 108.7(5) yes . . .
C6 C5 C8 109.3(5) yes . . .
C7 C5 C8 110.6(5) yes . . .
C4 C9 C10 112.6(5) yes . . .
C4 C9 C11 109.3(5) yes . . .
C4 C9 C12 108.1(5) yes . . .
C10 C9 C11 109.5(5) yes . . .
C10 C9 C12 108.9(5) yes . . .
C11 C9 C12 108.3(5) yes . . .
Ni1 C13 C14 71.6(4) yes . . .
Ni1 C13 C20 109.1(4) yes . . .
C14 C13 C20 125.3(6) yes . . .
Ni1 C14 C13 70.9(3) yes . . .
Ni1 C14 C15 110.0(4) yes . . .
C13 C14 C15 122.8(6) yes . . .
C14 C15 C16 113.6(5) yes . . .
C15 C16 C17 113.9(5) yes . . .
Ni1 C17 C16 109.5(4) yes . . .
Ni1 C17 C18 71.1(3) yes . . .
C16 C17 C18 125.3(6) yes . . .
Ni1 C18 C17 70.5(4) yes . . .
Ni1 C18 C19 112.1(4) yes . . .
C17 C18 C19 122.0(5) yes . . .
C18 C19 C20 113.1(6) yes . . .
C13 C20 C19 113.3(6) yes . . .
Ta1 C2 H2 153.750 no . . .
Ni1 C2 H2 129.624 no . . .
C1 C2 H2 118.253 no . . .
C3 C2 H2 118.247 no . . .
Ta1 C3 H3 155.636 no . . .
Ni1 C3 H3 128.223 no . . .
C2 C3 H3 117.760 no . . .
C4 C3 H3 117.763 no . . .
C5 C6 H6A 109.588 no . . .
C5 C6 H6B 109.489 no . . .
C5 C6 H6C 109.641 no . . .
H6A C6 H6B 109.259 no . . .
H6A C6 H6C 109.463 no . . .
H6B C6 H6C 109.386 no . . .
C5 C7 H7A 109.465 no . . .
C5 C7 H7B 109.420 no . . .
C5 C7 H7C 109.542 no . . .
H7A C7 H7B 109.398 no . . .
H7A C7 H7C 109.508 no . . .
H7B C7 H7C 109.493 no . . .
C5 C8 H8A 109.503 no . . .
C5 C8 H8B 109.491 no . . .
C5 C8 H8C 109.548 no . . .
H8A C8 H8B 109.409 no . . .
H8A C8 H8C 109.444 no . . .
H8B C8 H8C 109.432 no . . .
C9 C10 H10A 109.374 no . . .
C9 C10 H10B 109.436 no . . .
C9 C10 H10C 109.516 no . . .
H10A C10 H10B 109.421 no . . .
H10A C10 H10C 109.504 no . . .
H10B C10 H10C 109.575 no . . .
C9 C11 H11A 109.486 no . . .
C9 C11 H11B 109.475 no . . .
C9 C11 H11C 109.457 no . . .
H11A C11 H11B 109.470 no . . .
H11A C11 H11C 109.466 no . . .
H11B C11 H11C 109.475 no . . .
C9 C12 H12A 109.518 no . . .
C9 C12 H12B 109.576 no . . .
C9 C12 H12C 109.565 no . . .
H12A C12 H12B 109.369 no . . .
H12A C12 H12C 109.369 no . . .
H12B C12 H12C 109.430 no . . .
Ni1 C13 H13 114.235 no . . .
C14 C13 H13 114.145 no . . .
C20 C13 H13 114.210 no . . .
Ni1 C14 H14 114.954 no . . .
C13 C14 H14 115.006 no . . .
C15 C14 H14 114.914 no . . .
C14 C15 H15A 108.005 no . . .
C14 C15 H15B 108.003 no . . .
C16 C15 H15A 108.837 no . . .
C16 C15 H15B 108.761 no . . .
H15A C15 H15B 109.546 no . . .
C15 C16 H16A 109.317 no . . .
C15 C16 H16B 109.401 no . . .
C17 C16 H16A 107.259 no . . .
C17 C16 H16B 107.346 no . . .
H16A C16 H16B 109.486 no . . .
Ni1 C17 H17 114.225 no . . .
C16 C17 H17 114.190 no . . .
C18 C17 H17 114.226 no . . .
Ni1 C18 H18 114.862 no . . .
C17 C18 H18 114.859 no . . .
C19 C18 H18 114.745 no . . .
C18 C19 H19A 108.468 no . . .
C18 C19 H19B 108.400 no . . .
C20 C19 H19A 108.703 no . . .
C20 C19 H19B 108.624 no . . .
H19A C19 H19B 109.502 no . . .
C13 C20 H20A 108.098 no . . .
C13 C20 H20B 107.973 no . . .
C19 C20 H20A 109.045 no . . .
C19 C20 H20B 108.945 no . . .
H20A C20 H20B 109.460 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl1 Ta1 Ni1 C1 -85.95(6) no . . . .
Cl1 Ta1 Ni1 C2 -38.71(6) no . . . .
Cl1 Ta1 Ni1 C3 11.35(6) no . . . .
Cl1 Ta1 Ni1 C4 57.54(6) no . . . .
Cl1 Ta1 Ni1 C13 31.85(10) no . . . .
Cl1 Ta1 Ni1 C14 -67.32(10) no . . . .
Cl1 Ta1 Ni1 C17 -173.29(6) no . . . .
Cl1 Ta1 Ni1 C18 147.15(6) no . . . .
Cl2 Ta1 Ni1 C1 50.97(6) no . . . .
Cl2 Ta1 Ni1 C2 98.20(6) no . . . .
Cl2 Ta1 Ni1 C3 148.26(6) no . . . .
Cl2 Ta1 Ni1 C4 -165.55(6) no . . . .
Cl2 Ta1 Ni1 C13 168.77(8) no . . . .
Cl2 Ta1 Ni1 C14 69.59(10) no . . . .
Cl2 Ta1 Ni1 C17 -36.38(7) no . . . .
Cl2 Ta1 Ni1 C18 -75.94(7) no . . . .
Cl3 Ta1 Ni1 C1 123.76(4) no . . . .
Cl3 Ta1 Ni1 C2 170.99(4) no . . . .
Cl3 Ta1 Ni1 C3 -138.95(4) no . . . .
Cl3 Ta1 Ni1 C4 -92.76(4) no . . . .
Cl3 Ta1 Ni1 C13 -118.44(8) no . . . .
Cl3 Ta1 Ni1 C14 142.39(8) no . . . .
Cl3 Ta1 Ni1 C17 36.42(4) no . . . .
Cl3 Ta1 Ni1 C18 -3.14(4) no . . . .
Ni1 Ta1 C1 Ni1 -0.000(19) no . . . .
Ni1 Ta1 C1 C2 -64.9(2) no . . . .
Ni1 Ta1 C1 C5 152.5(6) no . . . .
C1 Ta1 Ni1 C1 -0.00(19) no . . . .
C1 Ta1 Ni1 C2 47.23(19) no . . . .
C1 Ta1 Ni1 C3 97.30(19) no . . . .
C1 Ta1 Ni1 C4 143.49(19) no . . . .
C1 Ta1 Ni1 C13 117.8(2) no . . . .
C1 Ta1 Ni1 C14 18.6(2) no . . . .
C1 Ta1 Ni1 C17 -87.3(2) no . . . .
C1 Ta1 Ni1 C18 -126.9(2) no . . . .
Ni1 Ta1 C2 Ni1 0.00(2) no . . . .
Ni1 Ta1 C2 C1 82.6(2) no . . . .
Ni1 Ta1 C2 C3 -71.5(2) no . . . .
C2 Ta1 Ni1 C1 -47.2(2) no . . . .
C2 Ta1 Ni1 C2 0.00(19) no . . . .
C2 Ta1 Ni1 C3 50.06(19) no . . . .
C2 Ta1 Ni1 C4 96.3(2) no . . . .
C2 Ta1 Ni1 C13 70.6(2) no . . . .
C2 Ta1 Ni1 C14 -28.6(2) no . . . .
C2 Ta1 Ni1 C17 -134.6(2) no . . . .
C2 Ta1 Ni1 C18 -174.1(2) no . . . .
Ni1 Ta1 C3 Ni1 -0.00(2) no . . . .
Ni1 Ta1 C3 C2 72.12(19) no . . . .
Ni1 Ta1 C3 C4 -84.1(2) no . . . .
C3 Ta1 Ni1 C1 -97.3(2) no . . . .
C3 Ta1 Ni1 C2 -50.1(2) no . . . .
C3 Ta1 Ni1 C3 -0.0(2) no . . . .
C3 Ta1 Ni1 C4 46.2(2) no . . . .
C3 Ta1 Ni1 C13 20.5(2) no . . . .
C3 Ta1 Ni1 C14 -78.7(2) no . . . .
C3 Ta1 Ni1 C17 175.4(2) no . . . .
C3 Ta1 Ni1 C18 135.8(2) no . . . .
Ni1 Ta1 C4 Ni1 0.000(17) no . . . .
Ni1 Ta1 C4 C3 64.26(19) no . . . .
Ni1 Ta1 C4 C9 -152.6(6) no . . . .
C4 Ta1 Ni1 C1 -143.49(19) no . . . .
C4 Ta1 Ni1 C2 -96.25(19) no . . . .
C4 Ta1 Ni1 C3 -46.19(19) no . . . .
C4 Ta1 Ni1 C4 0.00(18) no . . . .
C4 Ta1 Ni1 C13 -25.69(19) no . . . .
C4 Ta1 Ni1 C14 -124.9(2) no . . . .
C4 Ta1 Ni1 C17 129.17(19) no . . . .
C4 Ta1 Ni1 C18 89.61(19) no . . . .
Cl1 Ta1 C1 Ni1 122.82(12) no . . . .
Cl1 Ta1 C1 C2 57.9(3) no . . . .
Cl1 Ta1 C1 C5 -84.7(5) no . . . .
Cl1 Ta1 C2 Ni1 150.27(15) no . . . .
Cl1 Ta1 C2 C1 -127.1(2) no . . . .
Cl1 Ta1 C2 C3 78.7(2) no . . . .
Cl1 Ta1 C3 Ni1 -170.95(16) no . . . .
Cl1 Ta1 C3 C2 -98.8(2) no . . . .
Cl1 Ta1 C3 C4 104.96(19) no . . . .
Cl1 Ta1 C4 Ni1 -137.95(12) no . . . .
Cl1 Ta1 C4 C3 -73.7(2) no . . . .
Cl1 Ta1 C4 C9 69.4(5) no . . . .
Cl2 Ta1 C1 Ni1 -150.88(11) no . . . .
Cl2 Ta1 C1 C2 144.2(2) no . . . .
Cl2 Ta1 C1 C5 1.6(5) no . . . .
Cl2 Ta1 C2 Ni1 -129.42(14) no . . . .
Cl2 Ta1 C2 C1 -46.8(3) no . . . .
Cl2 Ta1 C2 C3 159.05(12) no . . . .
Cl2 Ta1 C3 Ni1 -120.6(3) no . . . .
Cl2 Ta1 C3 C2 -48.5(5) no . . . .
Cl2 Ta1 C3 C4 155.3(2) no . . . .
Cl3 Ta1 C1 Ni1 -65.88(17) no . . . .
Cl3 Ta1 C1 C2 -130.8(2) no . . . .
Cl3 Ta1 C1 C5 86.6(5) no . . . .
Cl3 Ta1 C2 Ni1 -12.3(3) no . . . .
Cl3 Ta1 C2 C1 70.3(3) no . . . .
Cl3 Ta1 C2 C3 -83.9(2) no . . . .
Cl3 Ta1 C3 Ni1 49.9(2) no . . . .
Cl3 Ta1 C3 C2 122.01(18) no . . . .
Cl3 Ta1 C3 C4 -34.2(3) no . . . .
Cl3 Ta1 C4 Ni1 86.89(12) no . . . .
Cl3 Ta1 C4 C3 151.1(2) no . . . .
Cl3 Ta1 C4 C9 -65.7(5) no . . . .
C1 Ta1 C2 Ni1 -82.6(4) no . . . .
C1 Ta1 C2 C1 0.0(3) no . . . .
C1 Ta1 C2 C3 -154.1(5) no . . . .
C2 Ta1 C1 Ni1 64.9(4) no . . . .
C2 Ta1 C1 C2 0.0(3) no . . . .
C2 Ta1 C1 C5 -142.5(8) no . . . .
C1 Ta1 C3 Ni1 -56.4(2) no . . . .
C1 Ta1 C3 C2 15.7(2) no . . . .
C1 Ta1 C3 C4 -140.5(3) no . . . .
C3 Ta1 C1 Ni1 49.30(18) no . . . .
C3 Ta1 C1 C2 -15.6(2) no . . . .
C3 Ta1 C1 C5 -158.2(6) no . . . .
C1 Ta1 C4 Ni1 -27.8(2) no . . . .
C1 Ta1 C4 C3 36.5(3) no . . . .
C1 Ta1 C4 C9 179.6(5) no . . . .
C4 Ta1 C1 Ni1 28.0(2) no . . . .
C4 Ta1 C1 C2 -37.0(3) no . . . .
C4 Ta1 C1 C5 -179.5(5) no . . . .
C2 Ta1 C3 Ni1 -72.1(3) no . . . .
C2 Ta1 C3 C2 0.0(2) no . . . .
C2 Ta1 C3 C4 -156.2(4) no . . . .
C3 Ta1 C2 Ni1 71.5(3) no . . . .
C3 Ta1 C2 C1 154.1(5) no . . . .
C3 Ta1 C2 C3 0.0(2) no . . . .
C2 Ta1 C4 Ni1 -49.80(17) no . . . .
C2 Ta1 C4 C3 14.5(2) no . . . .
C2 Ta1 C4 C9 157.6(6) no . . . .
C4 Ta1 C2 Ni1 57.2(2) no . . . .
C4 Ta1 C2 C1 139.8(3) no . . . .
C4 Ta1 C2 C3 -14.3(2) no . . . .
C3 Ta1 C4 Ni1 -64.3(3) no . . . .
C3 Ta1 C4 C3 -0.0(2) no . . . .
C3 Ta1 C4 C9 143.1(8) no . . . .
C4 Ta1 C3 Ni1 84.1(4) no . . . .
C4 Ta1 C3 C2 156.2(5) no . . . .
C4 Ta1 C3 C4 -0.0(3) no . . . .
Ta1 Ni1 C1 Ta1 -0.0 no . . . .
Ta1 Ni1 C1 C2 92.1(2) no . . . .
Ta1 Ni1 C1 C5 -155.8(5) no . . . .
Ta1 Ni1 C2 Ta1 0.0 no . . . .
Ta1 Ni1 C2 C1 -57.97(17) no . . . .
Ta1 Ni1 C2 C3 77.01(17) no . . . .
Ta1 Ni1 C3 Ta1 0.0 no . . . .
Ta1 Ni1 C3 C2 -75.83(19) no . . . .
Ta1 Ni1 C3 C4 59.17(17) no . . . .
Ta1 Ni1 C4 Ta1 0.0 no . . . .
Ta1 Ni1 C4 C3 -92.1(3) no . . . .
Ta1 Ni1 C4 C9 157.9(5) no . . . .
Ta1 Ni1 C13 C14 -136.9(3) no . . . .
Ta1 Ni1 C13 C20 101.1(4) no . . . .
Ta1 Ni1 C14 C13 136.6(3) no . . . .
Ta1 Ni1 C14 C15 -104.4(4) no . . . .
Ta1 Ni1 C17 C16 135.8(3) no . . . .
Ta1 Ni1 C17 C18 -102.4(2) no . . . .
Ta1 Ni1 C18 C17 88.6(2) no . . . .
Ta1 Ni1 C18 C19 -153.9(3) no . . . .
C1 Ni1 C2 Ta1 58.0(3) no . . . .
C1 Ni1 C2 C1 0.0(2) no . . . .
C1 Ni1 C2 C3 135.0(4) no . . . .
C2 Ni1 C1 Ta1 -92.1(3) no . . . .
C2 Ni1 C1 C2 -0.0(2) no . . . .
C2 Ni1 C1 C5 112.2(5) no . . . .
C1 Ni1 C3 Ta1 48.35(16) no . . . .
C1 Ni1 C3 C2 -27.48(19) no . . . .
C1 Ni1 C3 C4 107.5(3) no . . . .
C3 Ni1 C1 Ta1 -62.27(19) no . . . .
C3 Ni1 C1 C2 29.8(2) no . . . .
C3 Ni1 C1 C5 142.0(4) no . . . .
C1 Ni1 C4 Ta1 25.54(18) no . . . .
C1 Ni1 C4 C3 -66.5(2) no . . . .
C1 Ni1 C4 C9 -176.6(4) no . . . .
C4 Ni1 C1 Ta1 -26.03(18) no . . . .
C4 Ni1 C1 C2 66.0(2) no . . . .
C4 Ni1 C1 C5 178.2(4) no . . . .
C1 Ni1 C13 C14 -45.7(4) no . . . .
C1 Ni1 C13 C20 -167.7(3) no . . . .
C13 Ni1 C1 Ta1 -144.2(3) no . . . .
C13 Ni1 C1 C2 -52.1(4) no . . . .
C13 Ni1 C1 C5 60.1(6) no . . . .
C1 Ni1 C14 C13 150.8(2) no . . . .
C1 Ni1 C14 C15 -90.2(4) no . . . .
C14 Ni1 C1 Ta1 -171.78(19) no . . . .
C14 Ni1 C1 C2 -79.7(3) no . . . .
C14 Ni1 C1 C5 32.5(5) no . . . .
C1 Ni1 C17 C16 89.0(4) no . . . .
C1 Ni1 C17 C18 -149.2(2) no . . . .
C17 Ni1 C1 Ta1 101.3(2) no . . . .
C17 Ni1 C1 C2 -166.6(2) no . . . .
C17 Ni1 C1 C5 -54.4(4) no . . . .
C1 Ni1 C18 C17 40.6(4) no . . . .
C1 Ni1 C18 C19 158.2(3) no . . . .
C18 Ni1 C1 Ta1 77.3(3) no . . . .
C18 Ni1 C1 C2 169.4(2) no . . . .
C18 Ni1 C1 C5 -78.4(5) no . . . .
C2 Ni1 C3 Ta1 75.8(3) no . . . .
C2 Ni1 C3 C2 0.0(2) no . . . .
C2 Ni1 C3 C4 135.0(4) no . . . .
C3 Ni1 C2 Ta1 -77.0(3) no . . . .
C3 Ni1 C2 C1 -135.0(4) no . . . .
C3 Ni1 C2 C3 0.0(2) no . . . .
C2 Ni1 C4 Ta1 62.2(2) no . . . .
C2 Ni1 C4 C3 -29.9(2) no . . . .
C2 Ni1 C4 C9 -139.9(4) no . . . .
C4 Ni1 C2 Ta1 -49.83(17) no . . . .
C4 Ni1 C2 C1 -107.8(3) no . . . .
C4 Ni1 C2 C3 27.2(2) no . . . .
C2 Ni1 C13 C14 -77.6(3) no . . . .
C2 Ni1 C13 C20 160.4(3) no . . . .
C13 Ni1 C2 Ta1 -154.73(19) no . . . .
C13 Ni1 C2 C1 147.3(2) no . . . .
C13 Ni1 C2 C3 -77.7(3) no . . . .
C2 Ni1 C14 C13 112.2(3) no . . . .
C2 Ni1 C14 C15 -128.8(4) no . . . .
C14 Ni1 C2 Ta1 168.21(19) no . . . .
C14 Ni1 C2 C1 110.2(3) no . . . .
C14 Ni1 C2 C3 -114.8(2) no . . . .
C2 Ni1 C17 C16 77.3(5) no . . . .
C2 Ni1 C17 C18 -161.0(2) no . . . .
C17 Ni1 C2 Ta1 76.8(3) no . . . .
C17 Ni1 C2 C1 18.8(4) no . . . .
C17 Ni1 C2 C3 153.8(2) no . . . .
C3 Ni1 C4 Ta1 92.1(4) no . . . .
C3 Ni1 C4 C3 -0.0(3) no . . . .
C3 Ni1 C4 C9 -110.0(5) no . . . .
C4 Ni1 C3 Ta1 -59.2(3) no . . . .
C4 Ni1 C3 C2 -135.0(4) no . . . .
C4 Ni1 C3 C4 -0.0(3) no . . . .
C3 Ni1 C13 C14 -119.3(3) no . . . .
C3 Ni1 C13 C20 118.7(3) no . . . .
C13 Ni1 C3 Ta1 -171.39(19) no . . . .
C13 Ni1 C3 C2 112.8(2) no . . . .
C13 Ni1 C3 C4 -112.2(3) no . . . .
C3 Ni1 C14 C13 70.3(3) no . . . .
C3 Ni1 C14 C15 -170.7(3) no . . . .
C14 Ni1 C3 Ta1 153.3(2) no . . . .
C14 Ni1 C3 C2 77.4(3) no . . . .
C14 Ni1 C3 C4 -147.6(3) no . . . .
C3 Ni1 C18 C17 151.9(3) no . . . .
C3 Ni1 C18 C19 -90.5(4) no . . . .
C18 Ni1 C3 Ta1 -82.6(4) no . . . .
C18 Ni1 C3 C2 -158.4(3) no . . . .
C18 Ni1 C3 C4 -23.4(5) no . . . .
C4 Ni1 C13 C14 -156.7(2) no . . . .
C4 Ni1 C13 C20 81.3(4) no . . . .
C13 Ni1 C4 Ta1 168.78(19) no . . . .
C13 Ni1 C4 C3 76.7(3) no . . . .
C13 Ni1 C4 C9 -33.3(4) no . . . .
C4 Ni1 C14 C13 37.5(5) no . . . .
C4 Ni1 C14 C15 156.5(3) no . . . .
C14 Ni1 C4 Ta1 145.6(3) no . . . .
C14 Ni1 C4 C3 53.6(5) no . . . .
C14 Ni1 C4 C9 -56.5(6) no . . . .
C4 Ni1 C17 C16 -178.2(3) no . . . .
C4 Ni1 C17 C18 -56.5(4) no . . . .
C17 Ni1 C4 Ta1 -71.8(3) no . . . .
C17 Ni1 C4 C3 -163.8(3) no . . . .
C17 Ni1 C4 C9 86.1(5) no . . . .
C4 Ni1 C18 C17 137.4(2) no . . . .
C4 Ni1 C18 C19 -105.1(3) no . . . .
C18 Ni1 C4 Ta1 -103.7(2) no . . . .
C18 Ni1 C4 C3 164.3(3) no . . . .
C18 Ni1 C4 C9 54.2(4) no . . . .
C13 Ni1 C14 C13 0.0(3) no . . . .
C13 Ni1 C14 C15 119.0(6) no . . . .
C14 Ni1 C13 C14 0.0(3) no . . . .
C14 Ni1 C13 C20 -122.0(5) no . . . .
C13 Ni1 C17 C16 -54.7(4) no . . . .
C13 Ni1 C17 C18 67.0(3) no . . . .
C17 Ni1 C13 C14 67.9(3) no . . . .
C17 Ni1 C13 C20 -54.1(4) no . . . .
C13 Ni1 C18 C17 -114.1(3) no . . . .
C13 Ni1 C18 C19 3.4(3) no . . . .
C18 Ni1 C13 C14 103.0(3) no . . . .
C18 Ni1 C13 C20 -19.0(3) no . . . .
C14 Ni1 C17 C16 -20.2(4) no . . . .
C14 Ni1 C17 C18 101.6(3) no . . . .
C17 Ni1 C14 C13 -113.5(3) no . . . .
C17 Ni1 C14 C15 5.5(4) no . . . .
C14 Ni1 C18 C17 -77.6(3) no . . . .
C14 Ni1 C18 C19 39.9(4) no . . . .
C18 Ni1 C14 C13 -76.0(3) no . . . .
C18 Ni1 C14 C15 43.0(4) no . . . .
C17 Ni1 C18 C17 -0.0(3) no . . . .
C17 Ni1 C18 C19 117.5(5) no . . . .
C18 Ni1 C17 C16 -121.7(6) no . . . .
C18 Ni1 C17 C18 0.0(3) no . . . .
Ta1 C1 C2 Ta1 -0.0 no . . . .
Ta1 C1 C2 Ni1 82.2(2) no . . . .
Ta1 C1 C2 C3 30.0(6) no . . . .
Ta1 C1 C5 C6 60.1(7) no . . . .
Ta1 C1 C5 C7 178.5(4) no . . . .
Ta1 C1 C5 C8 -58.1(7) no . . . .
Ni1 C1 C2 Ta1 -82.2(2) no . . . .
Ni1 C1 C2 Ni1 -0.000(18) no . . . .
Ni1 C1 C2 C3 -52.2(5) no . . . .
Ni1 C1 C5 C6 -158.3(3) no . . . .
Ni1 C1 C5 C7 -39.9(6) no . . . .
Ni1 C1 C5 C8 83.4(5) no . . . .
C2 C1 C5 C6 -73.7(7) no . . . .
C2 C1 C5 C7 44.7(7) no . . . .
C2 C1 C5 C8 168.0(5) no . . . .
C5 C1 C2 Ta1 151.8(7) no . . . .
C5 C1 C2 Ni1 -126.0(6) no . . . .
C5 C1 C2 C3 -178.2(5) no . . . .
Ta1 C2 C3 Ta1 -0.0 no . . . .
Ta1 C2 C3 Ni1 81.21(13) no . . . .
Ta1 C2 C3 C4 24.4(5) no . . . .
Ni1 C2 C3 Ta1 -81.21(13) no . . . .
Ni1 C2 C3 Ni1 0.000(19) no . . . .
Ni1 C2 C3 C4 -56.9(5) no . . . .
C1 C2 C3 Ta1 -25.8(5) no . . . .
C1 C2 C3 Ni1 55.5(5) no . . . .
C1 C2 C3 C4 -1.4(9) no . . . .
Ta1 C3 C4 Ta1 0.0 no . . . .
Ta1 C3 C4 Ni1 80.90(19) no . . . .
Ta1 C3 C4 C9 -154.5(6) no . . . .
Ni1 C3 C4 Ta1 -80.90(19) no . . . .
Ni1 C3 C4 Ni1 -0.00(2) no . . . .
Ni1 C3 C4 C9 124.6(5) no . . . .
C2 C3 C4 Ta1 -27.7(6) no . . . .
C2 C3 C4 Ni1 53.2(5) no . . . .
C2 C3 C4 C9 177.8(5) no . . . .
Ta1 C4 C9 C10 -162.3(4) no . . . .
Ta1 C4 C9 C11 75.7(7) no . . . .
Ta1 C4 C9 C12 -42.0(7) no . . . .
Ni1 C4 C9 C10 55.0(6) no . . . .
Ni1 C4 C9 C11 -66.9(5) no . . . .
Ni1 C4 C9 C12 175.4(3) no . . . .
C3 C4 C9 C10 -26.9(7) no . . . .
C3 C4 C9 C11 -148.8(5) no . . . .
C3 C4 C9 C12 93.5(6) no . . . .
Ni1 C13 C14 Ni1 -0.000(19) no . . . .
Ni1 C13 C14 C15 -102.0(4) no . . . .
Ni1 C13 C20 C19 31.5(5) no . . . .
C14 C13 C20 C19 -49.0(7) no . . . .
C20 C13 C14 Ni1 100.8(5) no . . . .
C20 C13 C14 C15 -1.2(8) no . . . .
Ni1 C14 C15 C16 10.3(7) no . . . .
C13 C14 C15 C16 89.9(7) no . . . .
C14 C15 C16 C17 -28.1(8) no . . . .
C15 C16 C17 Ni1 31.6(7) no . . . .
C15 C16 C17 C18 -48.6(8) no . . . .
Ni1 C17 C18 Ni1 -0.000(19) no . . . .
Ni1 C17 C18 C19 -104.5(5) no . . . .
C16 C17 C18 Ni1 101.0(6) no . . . .
C16 C17 C18 C19 -3.5(9) no . . . .
Ni1 C18 C19 C20 13.0(6) no . . . .
C17 C18 C19 C20 93.2(7) no . . . .
C18 C19 C20 C13 -29.9(7) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cl1 C12 3.565(8) no . .
Cl3 C17 3.494(6) no . .
Cl3 C18 3.389(7) no . .
C2 C6 3.174(10) no . .
C2 C7 3.043(9) no . .
C3 C10 2.911(10) no . .
C3 C12 3.360(8) no . .
C7 C14 3.583(10) no . .
C13 C16 3.431(9) no . .
C14 C19 3.121(9) no . .
C15 C18 3.128(8) no . .
C15 C19 3.061(10) no . .
C15 C20 3.090(10) no . .
C16 C19 3.066(10) no . .
C17 C20 3.433(10) no . .
Cl1 C12 3.568(6) no . 3_565
C6 C11 3.546(9) no . 1_655
C11 C6 3.546(9) no . 1_455
C12 Cl1 3.568(6) no . 3_565
Ta1 H6C 3.4232 no . .
Ta1 H8A 3.5106 no . .
Ta1 H12A 3.4574 no . .
Ni1 H7A 3.3625 no . .
Ni1 H10C 3.4604 no . .
Ni1 H11A 3.5050 no . .
Ni1 H15B 3.5791 no . .
Ni1 H16A 3.3141 no . .
Ni1 H19B 3.5579 no . .
Ni1 H20B 3.3512 no . .
Cl1 H12A 3.2635 no . .
Cl1 H12C 3.1137 no . .
Cl2 H6C 2.9834 no . .
Cl2 H8A 2.9561 no . .
Cl3 H11C 2.9628 no . .
Cl3 H17 2.9416 no . .
Cl3 H18 2.7497 no . .
C1 H6A 2.6328 no . .
C1 H6B 3.3040 no . .
C1 H6C 2.6327 no . .
C1 H7A 2.7325 no . .
C1 H7B 3.3647 no . .
C1 H7C 2.7326 no . .
C1 H8A 2.6940 no . .
C1 H8B 3.3407 no . .
C1 H8C 2.6942 no . .
C1 H17 3.2041 no . .
C1 H3 3.3800 no . .
C2 H6A 2.8864 no . .
C2 H6C 3.4537 no . .
C2 H7A 3.2129 no . .
C2 H7C 2.7724 no . .
C2 H13 3.4883 no . .
C2 H14 3.0959 no . .
C3 H10A 2.6803 no . .
C3 H10C 2.9808 no . .
C3 H12C 3.1474 no . .
C3 H13 3.0262 no . .
C4 H10A 2.7288 no . .
C4 H10B 3.3557 no . .
C4 H10C 2.7290 no . .
C4 H11A 2.6883 no . .
C4 H11B 3.3353 no . .
C4 H11C 2.6880 no . .
C4 H12A 2.6618 no . .
C4 H12B 3.3184 no . .
C4 H12C 2.6620 no . .
C4 H18 3.3030 no . .
C4 H2 3.3803 no . .
C5 H16A 3.4604 no . .
C5 H2 2.7292 no . .
C6 H7A 3.3428 no . .
C6 H7B 2.7054 no . .
C6 H7C 2.6616 no . .
C6 H8A 2.6640 no . .
C6 H8B 2.7179 no . .
C6 H8C 3.3463 no . .
C6 H2 3.1094 no . .
C7 H6A 2.6883 no . .
C7 H6B 2.6806 no . .
C7 H6C 3.3430 no . .
C7 H8A 3.3581 no . .
C7 H8B 2.6845 no . .
C7 H8C 2.7435 no . .
C7 H14 3.2226 no . .
C7 H15A 3.5795 no . .
C7 H16A 3.1896 no . .
C7 H2 2.8030 no . .
C8 H6A 3.3462 no . .
C8 H6B 2.7034 no . .
C8 H6C 2.6848 no . .
C8 H7A 2.7355 no . .
C8 H7B 2.6921 no . .
C8 H7C 3.3567 no . .
C8 H16A 3.1628 no . .
C8 H17 3.3098 no . .
C9 H3 2.6784 no . .
C10 H11A 2.7261 no . .
C10 H11B 2.6709 no . .
C10 H11C 3.3451 no . .
C10 H12A 3.3354 no . .
C10 H12B 2.6636 no . .
C10 H12C 2.7024 no . .
C10 H13 3.3963 no . .
C10 H20B 3.1634 no . .
C10 H3 2.5587 no . .
C11 H10A 3.3500 no . .
C11 H10B 2.6792 no . .
C11 H10C 2.7070 no . .
C11 H12A 2.6723 no . .
C11 H12B 2.6973 no . .
C11 H12C 3.3480 no . .
C11 H18 3.1386 no . .
C12 H10A 2.6750 no . .
C12 H10B 2.6767 no . .
C12 H10C 3.3371 no . .
C12 H11A 3.3460 no . .
C12 H11B 2.7031 no . .
C12 H11C 2.6671 no . .
C12 H3 3.3956 no . .
C13 H10C 2.9503 no . .
C13 H15A 3.2685 no . .
C13 H15B 2.6488 no . .
C13 H19A 3.3224 no . .
C13 H19B 2.9702 no . .
C13 H3 3.2095 no . .
C14 H7A 2.8943 no . .
C14 H7C 3.5211 no . .
C14 H16A 3.0128 no . .
C14 H16B 3.3434 no . .
C14 H19B 3.2030 no . .
C14 H20A 2.8867 no . .
C14 H20B 3.3184 no . .
C14 H2 3.2991 no . .
C15 H7A 2.9246 no . .
C15 H13 3.3540 no . .
C15 H17 3.4134 no . .
C15 H19B 2.6869 no . .
C15 H20A 3.1680 no . .
C16 H7A 2.9531 no . .
C16 H8C 3.0672 no . .
C16 H14 3.2728 no . .
C16 H18 3.3628 no . .
C16 H19B 2.6910 no . .
C17 H7A 3.5189 no . .
C17 H8C 2.9959 no . .
C17 H15A 3.3214 no . .
C17 H15B 2.9946 no . .
C17 H19A 3.2590 no . .
C17 H19B 2.6289 no . .
C18 H11A 2.8851 no . .
C18 H15B 3.2357 no . .
C18 H16A 3.3045 no . .
C18 H16B 2.8713 no . .
C18 H20A 3.3331 no . .
C18 H20B 2.9790 no . .
C19 H11A 3.1806 no . .
C19 H13 3.4042 no . .
C19 H15B 2.7117 no . .
C19 H16B 3.1290 no . .
C19 H17 3.3418 no . .
C20 H10C 2.9587 no . .
C20 H11A 3.4266 no . .
C20 H14 3.3723 no . .
C20 H15B 2.7328 no . .
C20 H18 3.2494 no . .
H6A H7A 3.5546 no . .
H6A H7B 2.9906 no . .
H6A H7C 2.4844 no . .
H6A H8A 3.5428 no . .
H6A H8B 3.5917 no . .
H6A H2 2.6036 no . .
H6B H7A 3.5686 no . .
H6B H7B 2.5221 no . .
H6B H7C 2.9147 no . .
H6B H8A 2.9386 no . .
H6B H8B 2.5544 no . .
H6B H8C 3.5892 no . .
H6C H7B 3.5750 no . .
H6C H7C 3.5457 no . .
H6C H8A 2.4778 no . .
H6C H8B 2.9891 no . .
H6C H8C 3.5503 no . .
H6C H2 3.5842 no . .
H7A H8B 2.9765 no . .
H7A H8C 2.5996 no . .
H7A H14 2.6645 no . .
H7A H15A 2.6494 no . .
H7A H16A 2.3623 no . .
H7A H2 3.1001 no . .
H7B H8A 3.5557 no . .
H7B H8B 2.4895 no . .
H7B H8C 2.9994 no . .
H7C H8B 3.5526 no . .
H7C H14 2.9475 no . .
H7C H2 2.2551 no . .
H8A H17 3.4536 no . .
H8B H16A 3.5640 no . .
H8C H16A 2.3304 no . .
H8C H17 2.5379 no . .
H10A H11B 3.5476 no . .
H10A H12A 3.5606 no . .
H10A H12B 2.9200 no . .
H10A H12C 2.5190 no . .
H10A H13 3.3693 no . .
H10A H3 2.0636 no . .
H10B H11A 2.9882 no . .
H10B H11B 2.4758 no . .
H10B H11C 3.5420 no . .
H10B H12A 3.5437 no . .
H10B H12B 2.4797 no . .
H10B H12C 2.9792 no . .
H10B H20B 3.5846 no . .
H10B H3 3.4655 no . .
H10C H11A 2.5650 no . .
H10C H11B 2.9468 no . .
H10C H11C 3.5893 no . .
H10C H12B 3.5455 no . .
H10C H12C 3.5739 no . .
H10C H13 2.6542 no . .
H10C H20B 2.2326 no . .
H10C H3 2.6837 no . .
H11A H12A 3.5443 no . .
H11A H12B 3.5802 no . .
H11A H18 2.4403 no . .
H11A H19A 2.8835 no . .
H11A H20B 2.9082 no . .
H11B H12A 2.9608 no . .
H11B H12B 2.5351 no . .
H11B H12C 3.5836 no . .
H11C H12A 2.4696 no . .
H11C H12B 2.9442 no . .
H11C H12C 3.5443 no . .
H11C H18 3.0910 no . .
H12C H3 3.0345 no . .
H13 H14 2.1923 no . .
H13 H15B 3.4540 no . .
H13 H20A 2.5025 no . .
H13 H20B 2.3085 no . .
H13 H2 3.5832 no . .
H13 H3 2.8074 no . .
H14 H15A 2.2465 no . .
H14 H15B 2.7297 no . .
H14 H16A 3.4827 no . .
H14 H20A 3.5874 no . .
H14 H2 2.9163 no . .
H15A H16A 2.2298 no . .
H15A H16B 2.5476 no . .
H15A H19B 3.5776 no . .
H15B H16A 2.8051 no . .
H15B H16B 2.2277 no . .
H15B H19A 3.5942 no . .
H15B H19B 2.1553 no . .
H15B H20A 2.5716 no . .
H16A H17 2.2857 no . .
H16B H17 2.4778 no . .
H16B H18 3.5681 no . .
H16B H19B 2.5200 no . .
H17 H18 2.1952 no . .
H17 H19B 3.4312 no . .
H18 H19A 2.2511 no . .
H18 H19B 2.7388 no . .
H18 H20B 3.4374 no . .
H19A H20A 2.5201 no . .
H19A H20B 2.2173 no . .
H19B H20A 2.2162 no . .
H19B H20B 2.7969 no . .
H2 H3 2.3747 no . .
Cl1 H12B 3.1490 no . 3_565
Cl1 H12C 3.3651 no . 3_565
Cl1 H14 3.5725 no . 4_454
Cl1 H15A 3.0021 no . 2_555
Cl1 H15B 3.4065 no . 2_555
Cl1 H19A 3.4219 no . 4_554
Cl1 H20A 3.2307 no . 4_554
Cl1 H20B 3.3860 no . 4_554
Cl2 H7C 3.1517 no . 4_454
Cl2 H10B 3.4750 no . 4_554
Cl2 H10C 3.4854 no . 4_554
Cl2 H11A 3.2893 no . 4_554
Cl2 H11B 3.2270 no . 4_554
Cl2 H16B 3.0147 no . 3_555
Cl2 H20B 3.2102 no . 4_554
Cl2 H2 2.7728 no . 4_454
Cl3 H8C 3.2244 no . 3_555
Cl3 H13 2.7421 no . 4_454
Cl3 H14 3.5037 no . 4_454
Cl3 H16A 3.1059 no . 3_555
Cl3 H16B 3.4978 no . 3_555
Cl3 H3 3.0843 no . 4_454
C3 H15A 3.5469 no . 2_555
C6 H10C 3.1789 no . 4_554
C6 H11A 3.3034 no . 1_655
C6 H11B 3.5826 no . 1_655
C6 H11C 3.1863 no . 1_655
C6 H20B 3.2344 no . 4_554
C7 H10A 3.1504 no . 2_545
C7 H10B 3.5613 no . 2_545
C7 H19A 3.0901 no . 1_655
C8 H17 3.0457 no . 3_555
C8 H18 3.3582 no . 3_555
C10 H6B 3.5043 no . 4_455
C10 H6C 3.1364 no . 4_455
C10 H7A 3.5691 no . 2_555
C10 H7B 3.1291 no . 2_555
C11 H6A 2.7725 no . 1_455
C11 H6B 3.5122 no . 1_455
C11 H13 3.3685 no . 4_454
C12 H14 3.3531 no . 4_454
C12 H15A 3.5738 no . 2_555
C13 H11C 3.0183 no . 4_555
C13 H12A 3.2751 no . 4_555
C14 H11C 3.5932 no . 4_555
C14 H12A 2.8057 no . 4_555
C15 H12A 3.1738 no . 4_555
C15 H12C 3.5772 no . 2_545
C16 H3 3.4426 no . 2_545
C17 H8A 3.1778 no . 3_555
C17 H8C 3.3074 no . 3_555
C18 H8A 3.4428 no . 3_555
C19 H7B 3.4448 no . 1_455
C19 H12B 3.3290 no . 2_445
C20 H6C 3.2301 no . 4_455
C20 H11C 3.4695 no . 4_555
H6A C11 2.7725 no . 1_655
H6A H11A 2.5851 no . 1_655
H6A H11B 2.6826 no . 1_655
H6A H11C 2.5759 no . 1_655
H6A H13 3.5726 no . 4_554
H6A H18 3.5410 no . 1_655
H6A H20A 3.4397 no . 4_554
H6A H20B 3.2858 no . 4_554
H6B C10 3.5043 no . 4_554
H6B C11 3.5122 no . 1_655
H6B H8B 2.7452 no . 3_655
H6B H10A 3.4067 no . 4_554
H6B H10B 3.4963 no . 4_554
H6B H10C 3.0538 no . 4_554
H6B H11A 3.1693 no . 1_655
H6B H11C 3.0717 no . 1_655
H6B H13 3.4638 no . 4_554
H6B H18 2.9187 no . 1_655
H6B H20B 3.5961 no . 4_554
H6C C10 3.1364 no . 4_554
H6C C20 3.2301 no . 4_554
H6C H10A 3.4730 no . 4_554
H6C H10B 3.0634 no . 4_554
H6C H10C 2.4647 no . 4_554
H6C H11C 3.4544 no . 1_655
H6C H13 3.3214 no . 4_554
H6C H20A 3.3064 no . 4_554
H6C H20B 2.4474 no . 4_554
H7A C10 3.5691 no . 2_545
H7A H10A 2.7870 no . 2_545
H7A H10B 3.5715 no . 2_545
H7A H12C 3.0819 no . 2_545
H7B C10 3.1291 no . 2_545
H7B C19 3.4448 no . 1_655
H7B H8B 3.1495 no . 3_655
H7B H10A 2.6407 no . 2_545
H7B H10B 2.7460 no . 2_545
H7B H12B 3.4942 no . 2_545
H7B H12C 3.4936 no . 2_545
H7B H18 3.3552 no . 1_655
H7B H19A 2.6374 no . 1_655
H7C Cl2 3.1517 no . 4_555
H7C H11A 3.4564 no . 1_655
H7C H19A 2.6755 no . 1_655
H8A C17 3.1778 no . 3_555
H8A C18 3.4428 no . 3_555
H8A H10B 2.9529 no . 4_554
H8A H16B 3.1626 no . 3_555
H8A H17 2.7738 no . 3_555
H8A H18 3.2377 no . 3_555
H8B H6B 2.7452 no . 3_655
H8B H7B 3.1495 no . 3_655
H8B H8B 2.7451 no . 3_655
H8B H10A 3.4945 no . 2_545
H8B H10B 3.4603 no . 4_554
H8B H17 3.4125 no . 3_555
H8B H18 3.0788 no . 3_555
H8C Cl3 3.2244 no . 3_555
H8C C17 3.3074 no . 3_555
H8C H17 2.5375 no . 3_555
H8C H18 3.1946 no . 3_555
H10A C7 3.1504 no . 2_555
H10A H6B 3.4067 no . 4_455
H10A H6C 3.4730 no . 4_455
H10A H7A 2.7870 no . 2_555
H10A H7B 2.6407 no . 2_555
H10A H8B 3.4945 no . 2_555
H10A H15A 3.5589 no . 2_555
H10A H16A 3.2240 no . 2_555
H10B Cl2 3.4750 no . 4_455
H10B C7 3.5613 no . 2_555
H10B H6B 3.4963 no . 4_455
H10B H6C 3.0634 no . 4_455
H10B H7A 3.5715 no . 2_555
H10B H7B 2.7460 no . 2_555
H10B H8A 2.9529 no . 4_455
H10B H8B 3.4603 no . 4_455
H10B H19A 3.4415 no . 2_455
H10B H19B 3.1535 no . 2_455
H10C Cl2 3.4854 no . 4_455
H10C C6 3.1789 no . 4_455
H10C H6B 3.0538 no . 4_455
H10C H6C 2.4647 no . 4_455
H11A Cl2 3.2893 no . 4_455
H11A C6 3.3034 no . 1_455
H11A H6A 2.5851 no . 1_455
H11A H6B 3.1693 no . 1_455
H11A H7C 3.4564 no . 1_455
H11B Cl2 3.2270 no . 4_455
H11B C6 3.5826 no . 1_455
H11B H6A 2.6826 no . 1_455
H11B H16B 3.5288 no . 2_455
H11B H19B 3.3932 no . 2_455
H11B H20A 3.3366 no . 4_454
H11C C6 3.1863 no . 1_455
H11C C13 3.0183 no . 4_454
H11C C14 3.5932 no . 4_454
H11C C20 3.4695 no . 4_454
H11C H6A 2.5759 no . 1_455
H11C H6B 3.0717 no . 1_455
H11C H6C 3.4544 no . 1_455
H11C H13 2.4194 no . 4_454
H11C H14 3.4525 no . 4_454
H11C H20A 3.0973 no . 4_454
H12A C13 3.2751 no . 4_454
H12A C14 2.8057 no . 4_454
H12A C15 3.1738 no . 4_454
H12A H13 3.2031 no . 4_454
H12A H14 2.3932 no . 4_454
H12A H15A 2.9454 no . 4_454
H12A H15B 3.1435 no . 4_454
H12B Cl1 3.1490 no . 3_565
H12B C19 3.3290 no . 2_455
H12B H7B 3.4942 no . 2_555
H12B H15B 3.5198 no . 4_454
H12B H19A 3.0327 no . 2_455
H12B H19B 2.7854 no . 2_455
H12C Cl1 3.3651 no . 3_565
H12C C15 3.5772 no . 2_555
H12C H7A 3.0819 no . 2_555
H12C H7B 3.4936 no . 2_555
H12C H15A 2.6261 no . 2_555
H13 Cl3 2.7421 no . 4_555
H13 C11 3.3685 no . 4_555
H13 H6A 3.5726 no . 4_455
H13 H6B 3.4638 no . 4_455
H13 H6C 3.3214 no . 4_455
H13 H11C 2.4194 no . 4_555
H13 H12A 3.2031 no . 4_555
H14 Cl1 3.5725 no . 4_555
H14 Cl3 3.5037 no . 4_555
H14 C12 3.3531 no . 4_555
H14 H11C 3.4525 no . 4_555
H14 H12A 2.3932 no . 4_555
H15A Cl1 3.0021 no . 2_545
H15A C3 3.5469 no . 2_545
H15A C12 3.5738 no . 2_545
H15A H10A 3.5589 no . 2_545
H15A H12A 2.9454 no . 4_555
H15A H12C 2.6261 no . 2_545
H15A H3 3.1342 no . 2_545
H15B Cl1 3.4065 no . 2_545
H15B H12A 3.1435 no . 4_555
H15B H12B 3.5198 no . 4_555
H16A Cl3 3.1059 no . 3_555
H16A H10A 3.2240 no . 2_545
H16A H3 2.9010 no . 2_545
H16B Cl2 3.0147 no . 3_555
H16B Cl3 3.4978 no . 3_555
H16B H8A 3.1626 no . 3_555
H16B H11B 3.5288 no . 2_445
H16B H2 3.5273 no . 2_545
H16B H3 3.3407 no . 2_545
H17 C8 3.0457 no . 3_555
H17 H8A 2.7738 no . 3_555
H17 H8B 3.4125 no . 3_555
H17 H8C 2.5375 no . 3_555
H17 H17 2.8518 no . 3_555
H18 C8 3.3582 no . 3_555
H18 H6A 3.5410 no . 1_455
H18 H6B 2.9187 no . 1_455
H18 H7B 3.3552 no . 1_455
H18 H8A 3.2377 no . 3_555
H18 H8B 3.0788 no . 3_555
H18 H8C 3.1946 no . 3_555
H19A Cl1 3.4219 no . 4_455
H19A C7 3.0901 no . 1_455
H19A H7B 2.6374 no . 1_455
H19A H7C 2.6755 no . 1_455
H19A H10B 3.4415 no . 2_445
H19A H12B 3.0327 no . 2_445
H19B H10B 3.1535 no . 2_445
H19B H11B 3.3932 no . 2_445
H19B H12B 2.7854 no . 2_445
H20A Cl1 3.2307 no . 4_455
H20A H6A 3.4397 no . 4_455
H20A H6C 3.3064 no . 4_455
H20A H11B 3.3366 no . 4_555
H20A H11C 3.0973 no . 4_555
H20B Cl1 3.3860 no . 4_455
H20B Cl2 3.2102 no . 4_455
H20B C6 3.2344 no . 4_455
H20B H6A 3.2858 no . 4_455
H20B H6B 3.5961 no . 4_455
H20B H6C 2.4474 no . 4_455
H2 Cl2 2.7728 no . 4_555
H2 H16B 3.5273 no . 2_555
H3 Cl3 3.0843 no . 4_555
H3 C16 3.4426 no . 2_555
H3 H15A 3.1342 no . 2_555
H3 H16A 2.9010 no . 2_555
H3 H16B 3.3407 no . 2_555

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    ', Air-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex6a
_database_code_depnum_ccdc_archive 'CCDC 1553860'
_audit_update_record             
;
2017-06-02 deposited with the CCDC.
2017-09-14 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C85 H97 Cl6 Ni2 P4 Ta2'
_chemical_formula_moiety         'C85 H97 Cl6 Ni2 P4 Ta2'
_chemical_formula_weight         1934.61
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   13.970(12)
_cell_length_b                   15.590(14)
_cell_length_c                   19.400(17)
_cell_angle_alpha                93.510(18)
_cell_angle_beta                 91.040(12)
_cell_angle_gamma                95.950(17)
_cell_volume                     4193(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9844
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.42
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1942.00
_exptl_absorpt_coefficient_mu    3.348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.455
_exptl_absorpt_correction_T_max  0.605

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            36920
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_theta_max         26.330
_diffrn_reflns_theta_min         3.017
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             16664
_reflns_number_gt                13524
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1217
_refine_ls_wR_factor_gt          0.1082
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         16664
_refine_ls_number_parameters     892
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0423P)²+7.4729P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.89
_refine_diff_density_min         -1.86
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ni Ni 0.3393 1.1124
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ta Ta -0.7052 6.5227
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ta1 Ta -0.13690(2) 0.54153(2) 0.34245(2) 0.02507(8) Uani 1 2 d . . .
Ta2 Ta 0.59619(2) 0.97067(2) 0.82132(2) 0.02569(8) Uani 1 2 d . . .
Ni1 Ni 0.04016(5) 0.64795(5) 0.31992(3) 0.02077(16) Uani 1 2 d . . .
Ni2 Ni 0.42029(5) 0.86790(5) 0.78487(4) 0.02275(16) Uani 1 2 d . . .
Cl1 Cl -0.17291(13) 0.47423(13) 0.44991(9) 0.0486(5) Uani 1 2 d . . .
Cl2 Cl -0.31288(11) 0.51356(11) 0.33006(9) 0.0395(4) Uani 1 2 d . . .
Cl3 Cl -0.14695(12) 0.50662(11) 0.22144(8) 0.0375(4) Uani 1 2 d . . .
Cl4 Cl 0.63715(14) 1.03403(14) 0.93504(9) 0.0521(5) Uani 1 2 d . . .
Cl5 Cl 0.77127(12) 0.98408(14) 0.80950(10) 0.0510(5) Uani 1 2 d . . .
Cl6 Cl 0.60891(11) 1.01516(10) 0.70453(7) 0.0320(3) Uani 1 2 d . . .
P1 P 0.16099(11) 0.74950(10) 0.34600(8) 0.0245(3) Uani 1 2 d . . .
P2 P 0.07125(11) 0.66018(10) 0.20942(7) 0.0249(3) Uani 1 2 d . . .
P3 P 0.28069(12) 0.79271(11) 0.79956(8) 0.0282(3) Uani 1 2 d . . .
P4 P 0.41097(11) 0.82206(10) 0.67465(7) 0.0233(3) Uani 1 2 d . . .
C1 C -0.1066(4) 0.6710(4) 0.3602(3) 0.0236(12) Uani 1 2 d . . .
C2 C -0.0360(4) 0.6504(4) 0.4091(3) 0.0248(13) Uani 1 2 d . . .
C3 C 0.0179(4) 0.5723(4) 0.4019(3) 0.0244(13) Uani 1 2 d . . .
C4 C 0.0050(4) 0.5123(4) 0.3445(3) 0.0246(13) Uani 1 2 d . . .
C5 C -0.1578(4) 0.7540(4) 0.3666(3) 0.0276(13) Uani 1 2 d . . .
C6 C -0.1707(6) 0.7795(6) 0.4427(4) 0.057(2) Uani 1 2 d . . .
C7 C -0.0991(5) 0.8295(4) 0.3328(4) 0.0390(16) Uani 1 2 d . . .
C8 C -0.2580(5) 0.7400(4) 0.3310(4) 0.0394(16) Uani 1 2 d . . .
C9 C 0.0663(5) 0.4363(4) 0.3351(3) 0.0301(14) Uani 1 2 d . . .
C10 C 0.0406(6) 0.3738(4) 0.3930(4) 0.0471(19) Uani 1 2 d . . .
C11 C 0.1741(5) 0.4649(4) 0.3406(3) 0.0358(15) Uani 1 2 d . . .
C12 C 0.0420(5) 0.3857(4) 0.2653(3) 0.0387(16) Uani 1 2 d . . .
C13 C 0.1803(5) 0.8068(4) 0.2666(3) 0.0330(15) Uani 1 2 d . . .
C14 C 0.1814(5) 0.7381(4) 0.2074(3) 0.0351(15) Uani 1 2 d . . .
C15 C 0.1459(4) 0.8343(4) 0.4139(3) 0.0295(14) Uani 1 2 d . . .
C16 C 0.1309(5) 0.8101(5) 0.4819(3) 0.0359(16) Uani 1 2 d . . .
C17 C 0.1144(5) 0.8741(6) 0.5338(4) 0.052(2) Uani 1 2 d . . .
C18 C 0.1136(5) 0.9596(5) 0.5167(4) 0.054(2) Uani 1 2 d . . .
C19 C 0.1294(5) 0.9835(5) 0.4507(5) 0.055(2) Uani 1 2 d . . .
C20 C 0.1461(5) 0.9214(4) 0.3987(4) 0.0421(17) Uani 1 2 d . . .
C21 C 0.2788(4) 0.7149(4) 0.3703(3) 0.0252(13) Uani 1 2 d . . .
C22 C 0.2818(5) 0.6579(4) 0.4232(3) 0.0312(14) Uani 1 2 d . . .
C23 C 0.3689(5) 0.6307(4) 0.4462(4) 0.0368(16) Uani 1 2 d . . .
C24 C 0.4547(5) 0.6600(5) 0.4151(4) 0.0419(17) Uani 1 2 d . . .
C25 C 0.4523(5) 0.7167(5) 0.3617(4) 0.0445(18) Uani 1 2 d . . .
C26 C 0.3650(5) 0.7438(5) 0.3398(3) 0.0372(16) Uani 1 2 d . . .
C27 C 0.1044(5) 0.5680(4) 0.1553(3) 0.0275(13) Uani 1 2 d . . .
C28 C 0.1949(5) 0.5372(4) 0.1632(3) 0.0357(15) Uani 1 2 d . . .
C29 C 0.2195(6) 0.4670(5) 0.1217(4) 0.0478(19) Uani 1 2 d . . .
C30 C 0.1537(6) 0.4232(5) 0.0748(4) 0.050(2) Uani 1 2 d . . .
C31 C 0.0629(6) 0.4511(4) 0.0678(3) 0.0418(18) Uani 1 2 d . . .
C32 C 0.0384(5) 0.5228(4) 0.1066(3) 0.0337(15) Uani 1 2 d . . .
C33 C -0.0156(5) 0.7057(4) 0.1529(3) 0.0319(14) Uani 1 2 d . . .
C34 C 0.0133(5) 0.7373(5) 0.0896(3) 0.0439(18) Uani 1 2 d . . .
C35 C -0.0535(7) 0.7718(5) 0.0466(4) 0.053(2) Uani 1 2 d . . .
C36 C -0.1487(7) 0.7709(6) 0.0635(4) 0.057(2) Uani 1 2 d . . .
C37 C -0.1782(6) 0.7361(5) 0.1252(4) 0.0459(18) Uani 1 2 d . . .
C38 C -0.1122(5) 0.7044(4) 0.1698(4) 0.0410(17) Uani 1 2 d . . .
C39 C 0.5604(4) 0.8425(4) 0.8315(3) 0.0261(13) Uani 1 2 d . . .
C40 C 0.4882(4) 0.8660(4) 0.8788(3) 0.0281(13) Uani 1 2 d . . .
C41 C 0.4385(4) 0.9446(4) 0.8748(3) 0.0273(13) Uani 1 2 d . . .
C42 C 0.4586(4) 1.0094(4) 0.8262(3) 0.0253(13) Uani 1 2 d . . .
C43 C 0.6071(5) 0.7588(4) 0.8382(3) 0.0309(14) Uani 1 2 d . . .
C44 C 0.6654(5) 0.7680(5) 0.9079(3) 0.0427(18) Uani 1 2 d . . .
C45 C 0.5316(5) 0.6796(4) 0.8367(4) 0.0412(17) Uani 1 2 d . . .
C46 C 0.6798(5) 0.7451(4) 0.7796(3) 0.0364(16) Uani 1 2 d . . .
C47 C 0.4042(5) 1.0893(4) 0.8293(3) 0.0290(13) Uani 1 2 d . . .
C48 C 0.4088(6) 1.1303(5) 0.9036(3) 0.0447(18) Uani 1 2 d . . .
C49 C 0.2973(5) 1.0672(5) 0.8065(4) 0.0418(17) Uani 1 2 d . . .
C50 C 0.4501(5) 1.1552(4) 0.7817(3) 0.0398(16) Uani 1 2 d . . .
C51 C 0.2743(5) 0.7046(4) 0.7312(3) 0.0334(15) Uani 1 2 d . . .
C52 C 0.2984(4) 0.7475(4) 0.6632(3) 0.0291(14) Uani 1 2 d . . .
C53 C 0.2644(5) 0.7435(4) 0.8821(3) 0.0370(16) Uani 1 2 d . . .
C54 C 0.2582(6) 0.7971(5) 0.9410(4) 0.049(2) Uani 1 2 d . . .
C55 C 0.2468(6) 0.7634(6) 1.0054(4) 0.060(2) Uani 1 2 d . . .
C56 C 0.2421(7) 0.6758(7) 1.0100(4) 0.070(3) Uani 1 2 d . . .
C57 C 0.2487(7) 0.6197(5) 0.9512(4) 0.065(2) Uani 1 2 d . . .
C58 C 0.2625(6) 0.6548(5) 0.8877(4) 0.0478(19) Uani 1 2 d . . .
C59 C 0.1645(5) 0.8375(4) 0.7847(3) 0.0351(15) Uani 1 2 d . . .
C60 C 0.0805(5) 0.8061(5) 0.8191(4) 0.0485(19) Uani 1 2 d . . .
C61 C -0.0095(6) 0.8369(6) 0.8029(5) 0.066(3) Uani 1 2 d . . .
C62 C -0.0147(6) 0.8949(6) 0.7521(5) 0.065(3) Uani 1 2 d . . .
C63 C 0.0662(6) 0.9242(6) 0.7197(5) 0.059(2) Uani 1 2 d . . .
C64 C 0.1561(5) 0.8953(5) 0.7357(4) 0.0437(18) Uani 1 2 d . . .
C65 C 0.3971(4) 0.8973(4) 0.6071(3) 0.0243(12) Uani 1 2 d . . .
C66 C 0.3895(4) 0.8687(4) 0.5374(3) 0.0305(14) Uani 1 2 d . . .
C67 C 0.3762(5) 0.9270(5) 0.4873(3) 0.0349(15) Uani 1 2 d . . .
C68 C 0.3690(5) 1.0130(5) 0.5059(3) 0.0395(17) Uani 1 2 d . . .
C69 C 0.3769(5) 1.0417(4) 0.5742(4) 0.0357(15) Uani 1 2 d . . .
C70 C 0.3902(4) 0.9845(4) 0.6255(3) 0.0298(14) Uani 1 2 d . . .
C71 C 0.5039(4) 0.7575(4) 0.6386(3) 0.0223(12) Uani 1 2 d . . .
C72 C 0.4930(5) 0.6678(4) 0.6324(3) 0.0327(15) Uani 1 2 d . . .
C73 C 0.5648(6) 0.6221(5) 0.6030(3) 0.0445(18) Uani 1 2 d . . .
C74 C 0.6478(5) 0.6666(5) 0.5795(3) 0.0402(17) Uani 1 2 d . . .
C75 C 0.6608(5) 0.7561(5) 0.5868(3) 0.0382(16) Uani 1 2 d . . .
C76 C 0.5898(4) 0.8012(4) 0.6163(3) 0.0322(14) Uani 1 2 d . . .
C77 C 0.0278(8) 0.9999(7) 0.0679(5) 0.084(3) Uani 1 2 d . . .
C78 C 0.0943(7) 0.9936(6) 0.0181(5) 0.073(3) Uani 1 2 d . . .
C79 C 0.0671(7) 0.9935(7) -0.0511(5) 0.076(3) Uani 1 2 d . . .
C80 C 0.5899(13) 0.5919(11) 0.0578(11) 0.147(7) Uani 1 2 d . . .
C81 C 0.6211(14) 0.5676(14) 0.1254(19) 0.207(17) Uani 1 2 d . . .
C82 C 0.564(2) 0.5783(11) 0.1780(13) 0.184(14) Uani 1 2 d . . .
C83 C 0.4858(16) 0.6023(12) 0.1725(8) 0.155(9) Uani 1 2 d . . .
C84 C 0.4509(9) 0.6272(9) 0.1123(8) 0.111(4) Uani 1 2 d . . .
C85 C 0.5035(11) 0.6175(9) 0.0541(7) 0.105(4) Uani 1 2 d . . .
H6A H -0.10765 0.78879 0.46648 0.0683 Uiso 1 2 calc R . .
H6B H -0.20207 0.83296 0.44687 0.0683 Uiso 1 2 calc R . .
H6C H -0.2108 0.73329 0.46376 0.0683 Uiso 1 2 calc R . .
H7A H -0.09053 0.81341 0.28387 0.0468 Uiso 1 2 calc R . .
H7B H -0.13368 0.88107 0.33703 0.0468 Uiso 1 2 calc R . .
H7C H -0.03591 0.84179 0.35618 0.0468 Uiso 1 2 calc R . .
H8A H -0.25136 0.72353 0.28185 0.0473 Uiso 1 2 calc R . .
H8B H -0.29764 0.69399 0.35259 0.0473 Uiso 1 2 calc R . .
H8C H -0.28891 0.79366 0.3357 0.0473 Uiso 1 2 calc R . .
H10A H -0.02847 0.35467 0.39034 0.0565 Uiso 1 2 calc R . .
H10B H 0.07705 0.32354 0.38697 0.0565 Uiso 1 2 calc R . .
H10C H 0.05713 0.40382 0.43818 0.0565 Uiso 1 2 calc R . .
H11A H 0.20992 0.4143 0.33424 0.0429 Uiso 1 2 calc R . .
H11B H 0.19161 0.50499 0.30473 0.0429 Uiso 1 2 calc R . .
H11C H 0.1901 0.49392 0.38619 0.0429 Uiso 1 2 calc R . .
H12A H -0.02723 0.3674 0.26191 0.0464 Uiso 1 2 calc R . .
H12B H 0.06017 0.42288 0.22767 0.0464 Uiso 1 2 calc R . .
H12C H 0.07769 0.3348 0.26186 0.0464 Uiso 1 2 calc R . .
H13A H 0.12779 0.84353 0.25908 0.0396 Uiso 1 2 calc R . .
H13B H 0.24223 0.84406 0.26987 0.0396 Uiso 1 2 calc R . .
H14A H 0.23937 0.70715 0.21174 0.0421 Uiso 1 2 calc R . .
H14B H 0.18357 0.76575 0.16273 0.0421 Uiso 1 2 calc R . .
H16 H 0.13177 0.75156 0.49273 0.0430 Uiso 1 2 calc R . .
H17 H 0.104 0.85904 0.57997 0.0626 Uiso 1 2 calc R . .
H18 H 0.10183 1.00233 0.55166 0.0646 Uiso 1 2 calc R . .
H19 H 0.12889 1.04219 0.4403 0.0658 Uiso 1 2 calc R . .
H20 H 0.15772 0.93792 0.35306 0.0506 Uiso 1 2 calc R . .
H22 H 0.22359 0.63707 0.44394 0.0375 Uiso 1 2 calc R . .
H23 H 0.36955 0.59267 0.48257 0.0442 Uiso 1 2 calc R . .
H24 H 0.51411 0.64174 0.43 0.0503 Uiso 1 2 calc R . .
H25 H 0.51027 0.73665 0.34022 0.0534 Uiso 1 2 calc R . .
H26 H 0.36434 0.78236 0.30375 0.0446 Uiso 1 2 calc R . .
H28 H 0.23977 0.56458 0.19711 0.0428 Uiso 1 2 calc R . .
H29 H 0.28227 0.44914 0.12572 0.0574 Uiso 1 2 calc R . .
H30 H 0.17028 0.37445 0.04758 0.0602 Uiso 1 2 calc R . .
H31 H 0.01705 0.42062 0.03602 0.0502 Uiso 1 2 calc R . .
H32 H -0.02352 0.54175 0.10038 0.0405 Uiso 1 2 calc R . .
H34 H 0.07789 0.73543 0.07558 0.0527 Uiso 1 2 calc R . .
H35 H -0.03236 0.79621 0.00514 0.0638 Uiso 1 2 calc R . .
H36 H -0.19339 0.79346 0.03388 0.0687 Uiso 1 2 calc R . .
H37 H -0.24407 0.73383 0.13702 0.0550 Uiso 1 2 calc R . .
H38 H -0.13354 0.68192 0.21193 0.0492 Uiso 1 2 calc R . .
H44A H 0.69634 0.71524 0.91378 0.0513 Uiso 1 2 calc R . .
H44B H 0.71466 0.8175 0.90761 0.0513 Uiso 1 2 calc R . .
H44C H 0.62177 0.77699 0.94603 0.0513 Uiso 1 2 calc R . .
H45A H 0.56406 0.62733 0.84113 0.0495 Uiso 1 2 calc R . .
H45B H 0.48788 0.68605 0.87519 0.0495 Uiso 1 2 calc R . .
H45C H 0.49477 0.67487 0.79294 0.0495 Uiso 1 2 calc R . .
H46A H 0.70851 0.69117 0.78526 0.0436 Uiso 1 2 calc R . .
H46B H 0.64611 0.74204 0.73463 0.0436 Uiso 1 2 calc R . .
H46C H 0.73065 0.79362 0.78207 0.0436 Uiso 1 2 calc R . .
H48A H 0.37381 1.18165 0.90551 0.0537 Uiso 1 2 calc R . .
H48B H 0.37946 1.08847 0.93474 0.0537 Uiso 1 2 calc R . .
H48C H 0.4762 1.14689 0.91784 0.0537 Uiso 1 2 calc R . .
H49A H 0.26471 1.12002 0.80922 0.0502 Uiso 1 2 calc R . .
H49B H 0.29343 1.04212 0.75884 0.0502 Uiso 1 2 calc R . .
H49C H 0.26594 1.02557 0.83699 0.0502 Uiso 1 2 calc R . .
H50A H 0.41481 1.20646 0.78398 0.0477 Uiso 1 2 calc R . .
H50B H 0.51729 1.1719 0.79637 0.0477 Uiso 1 2 calc R . .
H50C H 0.44766 1.1298 0.73417 0.0477 Uiso 1 2 calc R . .
H51A H 0.32121 0.66329 0.74119 0.0400 Uiso 1 2 calc R . .
H51B H 0.20896 0.67304 0.72806 0.0400 Uiso 1 2 calc R . .
H52A H 0.24477 0.78007 0.64925 0.0349 Uiso 1 2 calc R . .
H52B H 0.30644 0.70247 0.62612 0.0349 Uiso 1 2 calc R . .
H54 H 0.26188 0.85785 0.93734 0.0593 Uiso 1 2 calc R . .
H55 H 0.24225 0.80065 1.04557 0.0722 Uiso 1 2 calc R . .
H56 H 0.23419 0.6525 1.05386 0.0845 Uiso 1 2 calc R . .
H57 H 0.24384 0.55895 0.95492 0.0777 Uiso 1 2 calc R . .
H58 H 0.27058 0.61808 0.84775 0.0574 Uiso 1 2 calc R . .
H60 H 0.08403 0.76476 0.85279 0.0582 Uiso 1 2 calc R . .
H61 H -0.06561 0.81773 0.82695 0.0787 Uiso 1 2 calc R . .
H62 H -0.07479 0.9141 0.73993 0.0780 Uiso 1 2 calc R . .
H63 H 0.06243 0.96491 0.68551 0.0704 Uiso 1 2 calc R . .
H64 H 0.21156 0.91649 0.71181 0.0525 Uiso 1 2 calc R . .
H66 H 0.39344 0.80954 0.52415 0.0366 Uiso 1 2 calc R . .
H67 H 0.37199 0.90743 0.4399 0.0419 Uiso 1 2 calc R . .
H68 H 0.35862 1.05215 0.47152 0.0474 Uiso 1 2 calc R . .
H69 H 0.37324 1.10108 0.58686 0.0429 Uiso 1 2 calc R . .
H70 H 0.39465 1.00485 0.67277 0.0358 Uiso 1 2 calc R . .
H72 H 0.43611 0.63707 0.64828 0.0393 Uiso 1 2 calc R . .
H73 H 0.55674 0.56075 0.59919 0.0534 Uiso 1 2 calc R . .
H74 H 0.69575 0.63572 0.55836 0.0482 Uiso 1 2 calc R . .
H75 H 0.71827 0.78647 0.57157 0.0459 Uiso 1 2 calc R . .
H76 H 0.59939 0.86248 0.62162 0.0386 Uiso 1 2 calc R . .
H77 H 0.0472 0.99977 0.11509 0.1010 Uiso 1 2 calc R . .
H78 H 0.15955 0.98915 0.0306 0.0879 Uiso 1 2 calc R . .
H79 H 0.1132 0.98891 -0.08617 0.0911 Uiso 1 2 calc R . .
H80 H 0.62984 0.58942 0.01879 0.1769 Uiso 1 2 calc R . .
H81 H 0.68094 0.54478 0.13148 0.2489 Uiso 1 2 calc R . .
H82 H 0.58561 0.56603 0.22261 0.2209 Uiso 1 2 calc R . .
H83 H 0.44673 0.6041 0.21198 0.1866 Uiso 1 2 calc R . .
H84 H 0.39102 0.65094 0.11039 0.1338 Uiso 1 2 calc R . .
H85 H 0.47733 0.6294 0.01061 0.1263 Uiso 1 2 calc R . .
H2 H -0.02234 0.6888 0.44878 0.0297 Uiso 1 2 calc R . .
H3 H 0.06257 0.5629 0.43746 0.0292 Uiso 1 2 calc R . .
H40 H 0.47157 0.82892 0.91476 0.0337 Uiso 1 2 calc R . .
H41 H 0.38937 0.95295 0.90697 0.0328 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ta1 Ni1 2.888(2) yes . .
Ta1 Cl1 2.428(3) yes . .
Ta1 Cl2 2.457(3) yes . .
Ta1 Cl3 2.375(3) yes . .
Ta1 C1 2.026(6) yes . .
Ta1 C2 2.389(5) yes . .
Ta1 C3 2.422(6) yes . .
Ta1 C4 2.080(6) yes . .
Ta2 Ni2 2.844(2) yes . .
Ta2 Cl4 2.396(2) yes . .
Ta2 Cl5 2.449(3) yes . .
Ta2 Cl6 2.414(2) yes . .
Ta2 C39 2.031(6) yes . .
Ta2 C40 2.440(6) yes . .
Ta2 C41 2.458(6) yes . .
Ta2 C42 2.076(6) yes . .
Ni1 P1 2.220(2) yes . .
Ni1 P2 2.211(2) yes . .
Ni1 C1 2.262(6) yes . .
Ni1 C2 2.047(6) yes . .
Ni1 C3 2.046(6) yes . .
Ni1 C4 2.204(6) yes . .
Ni2 P3 2.201(2) yes . .
Ni2 P4 2.210(2) yes . .
Ni2 C39 2.223(6) yes . .
Ni2 C40 2.043(6) yes . .
Ni2 C41 2.050(6) yes . .
Ni2 C42 2.306(6) yes . .
P1 C13 1.838(7) yes . .
P1 C15 1.840(6) yes . .
P1 C21 1.846(6) yes . .
P2 C14 1.861(7) yes . .
P2 C27 1.830(6) yes . .
P2 C33 1.844(7) yes . .
P3 C51 1.844(6) yes . .
P3 C53 1.826(7) yes . .
P3 C59 1.857(7) yes . .
P4 C52 1.857(6) yes . .
P4 C65 1.832(6) yes . .
P4 C71 1.846(6) yes . .
C1 C2 1.431(8) yes . .
C1 C5 1.542(9) yes . .
C2 C3 1.497(8) yes . .
C3 C4 1.406(8) yes . .
C4 C9 1.536(9) yes . .
C5 C6 1.524(9) yes . .
C5 C7 1.550(9) yes . .
C5 C8 1.540(9) yes . .
C9 C10 1.553(9) yes . .
C9 C11 1.526(9) yes . .
C9 C12 1.539(9) yes . .
C13 C14 1.524(9) yes . .
C15 C16 1.407(9) yes . .
C15 C20 1.406(9) yes . .
C16 C17 1.413(10) yes . .
C17 C18 1.394(12) yes . .
C18 C19 1.371(13) yes . .
C19 C20 1.393(11) yes . .
C21 C22 1.401(9) yes . .
C21 C26 1.397(9) yes . .
C22 C23 1.403(10) yes . .
C23 C24 1.398(10) yes . .
C24 C25 1.405(11) yes . .
C25 C26 1.399(10) yes . .
C27 C28 1.408(10) yes . .
C27 C32 1.412(8) yes . .
C28 C29 1.395(10) yes . .
C29 C30 1.379(10) yes . .
C30 C31 1.391(12) yes . .
C31 C32 1.385(9) yes . .
C33 C34 1.402(9) yes . .
C33 C38 1.394(10) yes . .
C34 C35 1.409(11) yes . .
C35 C36 1.374(13) yes . .
C36 C37 1.395(11) yes . .
C37 C38 1.400(11) yes . .
C39 C40 1.437(8) yes . .
C39 C43 1.529(9) yes . .
C40 C41 1.474(9) yes . .
C41 C42 1.434(8) yes . .
C42 C47 1.523(9) yes . .
C43 C44 1.557(9) yes . .
C43 C45 1.537(9) yes . .
C43 C46 1.558(9) yes . .
C47 C48 1.538(9) yes . .
C47 C49 1.548(9) yes . .
C47 C50 1.524(9) yes . .
C51 C52 1.543(8) yes . .
C53 C54 1.383(10) yes . .
C53 C58 1.390(10) yes . .
C54 C55 1.390(11) yes . .
C55 C56 1.369(13) yes . .
C56 C57 1.404(12) yes . .
C57 C58 1.388(11) yes . .
C59 C60 1.418(10) yes . .
C59 C64 1.362(10) yes . .
C60 C61 1.428(12) yes . .
C61 C62 1.384(14) yes . .
C62 C63 1.355(12) yes . .
C63 C64 1.413(12) yes . .
C65 C66 1.397(8) yes . .
C65 C70 1.397(9) yes . .
C66 C67 1.394(9) yes . .
C67 C68 1.381(10) yes . .
C68 C69 1.371(9) yes . .
C69 C70 1.399(9) yes . .
C71 C72 1.389(8) yes . .
C71 C76 1.406(8) yes . .
C72 C73 1.399(10) yes . .
C73 C74 1.388(10) yes . .
C74 C75 1.386(10) yes . .
C75 C76 1.386(10) yes . .
C77 C78 1.359(14) yes . .
C77 C79 1.376(15) yes . 2_575
C78 C79 1.387(14) yes . .
C80 C81 1.46(4) yes . .
C80 C85 1.31(2) yes . .
C81 C82 1.32(4) yes . .
C82 C83 1.19(4) yes . .
C83 C84 1.35(2) yes . .
C84 C85 1.37(2) yes . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C6 H6A 0.980 no . .
C6 H6B 0.980 no . .
C6 H6C 0.980 no . .
C7 H7A 0.980 no . .
C7 H7B 0.980 no . .
C7 H7C 0.980 no . .
C8 H8A 0.980 no . .
C8 H8B 0.980 no . .
C8 H8C 0.980 no . .
C10 H10A 0.980 no . .
C10 H10B 0.980 no . .
C10 H10C 0.980 no . .
C11 H11A 0.980 no . .
C11 H11B 0.980 no . .
C11 H11C 0.980 no . .
C12 H12A 0.980 no . .
C12 H12B 0.980 no . .
C12 H12C 0.980 no . .
C13 H13A 0.990 no . .
C13 H13B 0.990 no . .
C14 H14A 0.990 no . .
C14 H14B 0.990 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .
C32 H32 0.950 no . .
C34 H34 0.950 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C37 H37 0.950 no . .
C38 H38 0.950 no . .
C40 H40 0.950 no . .
C41 H41 0.950 no . .
C44 H44A 0.980 no . .
C44 H44B 0.980 no . .
C44 H44C 0.980 no . .
C45 H45A 0.980 no . .
C45 H45B 0.980 no . .
C45 H45C 0.980 no . .
C46 H46A 0.980 no . .
C46 H46B 0.980 no . .
C46 H46C 0.980 no . .
C48 H48A 0.980 no . .
C48 H48B 0.980 no . .
C48 H48C 0.980 no . .
C49 H49A 0.980 no . .
C49 H49B 0.980 no . .
C49 H49C 0.980 no . .
C50 H50A 0.980 no . .
C50 H50B 0.980 no . .
C50 H50C 0.980 no . .
C51 H51A 0.990 no . .
C51 H51B 0.990 no . .
C52 H52A 0.990 no . .
C52 H52B 0.990 no . .
C54 H54 0.950 no . .
C55 H55 0.950 no . .
C56 H56 0.950 no . .
C57 H57 0.950 no . .
C58 H58 0.950 no . .
C60 H60 0.950 no . .
C61 H61 0.950 no . .
C62 H62 0.950 no . .
C63 H63 0.950 no . .
C64 H64 0.950 no . .
C66 H66 0.950 no . .
C67 H67 0.950 no . .
C68 H68 0.950 no . .
C69 H69 0.950 no . .
C70 H70 0.950 no . .
C72 H72 0.950 no . .
C73 H73 0.950 no . .
C74 H74 0.950 no . .
C75 H75 0.950 no . .
C76 H76 0.950 no . .
C77 H77 0.950 no . .
C78 H78 0.950 no . .
C79 H79 0.950 no . .
C80 H80 0.950 no . .
C81 H81 0.950 no . .
C82 H82 0.950 no . .
C83 H83 0.950 no . .
C84 H84 0.950 no . .
C85 H85 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Ni1 Ta1 Cl1 123.58(5) yes . . .
Ni1 Ta1 Cl2 150.27(5) yes . . .
Ni1 Ta1 Cl3 87.76(5) yes . . .
Ni1 Ta1 C1 51.23(16) yes . . .
Ni1 Ta1 C2 44.41(14) yes . . .
Ni1 Ta1 C3 44.27(14) yes . . .
Ni1 Ta1 C4 49.47(16) yes . . .
Cl1 Ta1 Cl2 80.02(6) yes . . .
Cl1 Ta1 Cl3 139.61(7) yes . . .
Cl1 Ta1 C1 110.36(17) yes . . .
Cl1 Ta1 C2 87.32(15) yes . . .
Cl1 Ta1 C3 80.07(15) yes . . .
Cl1 Ta1 C4 92.93(16) yes . . .
Cl2 Ta1 Cl3 81.87(6) yes . . .
Cl2 Ta1 C1 106.51(17) yes . . .
Cl2 Ta1 C2 131.61(15) yes . . .
Cl2 Ta1 C3 157.22(14) yes . . .
Cl2 Ta1 C4 157.08(16) yes . . .
Cl3 Ta1 C1 109.30(17) yes . . .
Cl3 Ta1 C2 130.70(14) yes . . .
Cl3 Ta1 C3 120.73(14) yes . . .
Cl3 Ta1 C4 89.98(15) yes . . .
C1 Ta1 C2 36.7(2) yes . . .
C1 Ta1 C3 70.6(2) yes . . .
C1 Ta1 C4 96.4(2) yes . . .
C2 Ta1 C3 36.3(2) yes . . .
C2 Ta1 C4 69.1(2) yes . . .
C3 Ta1 C4 35.4(2) yes . . .
Ni2 Ta2 Cl4 124.28(5) yes . . .
Ni2 Ta2 Cl5 145.15(6) yes . . .
Ni2 Ta2 Cl6 90.26(5) yes . . .
Ni2 Ta2 C39 51.00(17) yes . . .
Ni2 Ta2 C40 44.68(14) yes . . .
Ni2 Ta2 C41 44.77(14) yes . . .
Ni2 Ta2 C42 53.15(17) yes . . .
Cl4 Ta2 Cl5 82.88(7) yes . . .
Cl4 Ta2 Cl6 136.73(8) yes . . .
Cl4 Ta2 C39 106.48(16) yes . . .
Cl4 Ta2 C40 85.68(14) yes . . .
Cl4 Ta2 C41 80.75(14) yes . . .
Cl4 Ta2 C42 91.70(16) yes . . .
Cl5 Ta2 Cl6 79.68(6) yes . . .
Cl5 Ta2 C39 104.09(19) yes . . .
Cl5 Ta2 C40 131.16(16) yes . . .
Cl5 Ta2 C41 159.35(15) yes . . .
Cl5 Ta2 C42 157.99(17) yes . . .
Cl6 Ta2 C39 116.06(15) yes . . .
Cl6 Ta2 C40 134.49(13) yes . . .
Cl6 Ta2 C41 120.96(14) yes . . .
Cl6 Ta2 C42 90.09(16) yes . . .
C39 Ta2 C40 36.0(2) yes . . .
C39 Ta2 C41 69.0(2) yes . . .
C39 Ta2 C42 97.9(2) yes . . .
C40 Ta2 C41 35.0(2) yes . . .
C40 Ta2 C42 69.2(2) yes . . .
C41 Ta2 C42 35.6(2) yes . . .
Ta1 Ni1 P1 156.21(5) yes . . .
Ta1 Ni1 P2 113.31(5) yes . . .
Ta1 Ni1 C1 44.30(15) yes . . .
Ta1 Ni1 C2 54.77(15) yes . . .
Ta1 Ni1 C3 55.68(16) yes . . .
Ta1 Ni1 C4 45.82(16) yes . . .
P1 Ni1 P2 88.72(7) yes . . .
P1 Ni1 C1 117.44(16) yes . . .
P1 Ni1 C2 101.47(16) yes . . .
P1 Ni1 C3 109.19(16) yes . . .
P1 Ni1 C4 135.26(16) yes . . .
P2 Ni1 C1 120.24(15) yes . . .
P2 Ni1 C2 158.59(17) yes . . .
P2 Ni1 C3 149.73(17) yes . . .
P2 Ni1 C4 112.19(15) yes . . .
C1 Ni1 C2 38.4(2) yes . . .
C1 Ni1 C3 73.7(2) yes . . .
C1 Ni1 C4 86.5(2) yes . . .
C2 Ni1 C3 42.9(2) yes . . .
C2 Ni1 C4 73.5(2) yes . . .
C3 Ni1 C4 38.4(2) yes . . .
Ta2 Ni2 P3 158.17(6) yes . . .
Ta2 Ni2 P4 112.80(5) yes . . .
Ta2 Ni2 C39 45.24(16) yes . . .
Ta2 Ni2 C40 57.13(17) yes . . .
Ta2 Ni2 C41 57.59(16) yes . . .
Ta2 Ni2 C42 46.10(15) yes . . .
P3 Ni2 P4 88.75(7) yes . . .
P3 Ni2 C39 125.52(17) yes . . .
P3 Ni2 C40 102.80(18) yes . . .
P3 Ni2 C41 102.33(17) yes . . .
P3 Ni2 C42 124.09(16) yes . . .
P4 Ni2 C39 110.23(15) yes . . .
P4 Ni2 C40 147.65(19) yes . . .
P4 Ni2 C41 163.15(18) yes . . .
P4 Ni2 C42 125.27(15) yes . . .
C39 Ni2 C40 39.1(2) yes . . .
C39 Ni2 C41 73.7(2) yes . . .
C39 Ni2 C42 86.3(2) yes . . .
C40 Ni2 C41 42.2(2) yes . . .
C40 Ni2 C42 72.6(2) yes . . .
C41 Ni2 C42 37.9(2) yes . . .
Ni1 P1 C13 105.0(2) yes . . .
Ni1 P1 C15 119.3(2) yes . . .
Ni1 P1 C21 118.1(2) yes . . .
C13 P1 C15 105.1(3) yes . . .
C13 P1 C21 106.0(3) yes . . .
C15 P1 C21 102.0(3) yes . . .
Ni1 P2 C14 105.8(2) yes . . .
Ni1 P2 C27 121.0(2) yes . . .
Ni1 P2 C33 119.7(2) yes . . .
C14 P2 C27 102.1(3) yes . . .
C14 P2 C33 103.6(3) yes . . .
C27 P2 C33 102.1(3) yes . . .
Ni2 P3 C51 104.3(2) yes . . .
Ni2 P3 C53 116.7(2) yes . . .
Ni2 P3 C59 122.2(2) yes . . .
C51 P3 C53 107.6(3) yes . . .
C51 P3 C59 101.2(3) yes . . .
C53 P3 C59 103.2(3) yes . . .
Ni2 P4 C52 106.36(19) yes . . .
Ni2 P4 C65 120.8(2) yes . . .
Ni2 P4 C71 119.61(18) yes . . .
C52 P4 C65 102.1(3) yes . . .
C52 P4 C71 103.5(3) yes . . .
C65 P4 C71 101.9(3) yes . . .
Ta1 C1 Ni1 84.5(2) yes . . .
Ta1 C1 C2 85.6(4) yes . . .
Ta1 C1 C5 140.4(4) yes . . .
Ni1 C1 C2 62.7(3) yes . . .
Ni1 C1 C5 130.9(4) yes . . .
C2 C1 C5 123.6(5) yes . . .
Ta1 C2 Ni1 80.82(19) yes . . .
Ta1 C2 C1 57.7(3) yes . . .
Ta1 C2 C3 73.0(3) yes . . .
Ni1 C2 C1 79.0(3) yes . . .
Ni1 C2 C3 68.5(3) yes . . .
C1 C2 C3 124.4(5) yes . . .
Ta1 C3 Ni1 80.0(2) yes . . .
Ta1 C3 C2 70.7(3) yes . . .
Ta1 C3 C4 58.9(3) yes . . .
Ni1 C3 C2 68.6(3) yes . . .
Ni1 C3 C4 76.9(3) yes . . .
C2 C3 C4 122.6(5) yes . . .
Ta1 C4 Ni1 84.7(2) yes . . .
Ta1 C4 C3 85.7(4) yes . . .
Ta1 C4 C9 142.0(4) yes . . .
Ni1 C4 C3 64.7(3) yes . . .
Ni1 C4 C9 128.9(4) yes . . .
C3 C4 C9 121.9(5) yes . . .
C1 C5 C6 109.5(5) yes . . .
C1 C5 C7 111.2(5) yes . . .
C1 C5 C8 111.1(5) yes . . .
C6 C5 C7 109.2(5) yes . . .
C6 C5 C8 108.1(6) yes . . .
C7 C5 C8 107.7(5) yes . . .
C4 C9 C10 108.0(5) yes . . .
C4 C9 C11 112.7(5) yes . . .
C4 C9 C12 110.6(5) yes . . .
C10 C9 C11 108.3(6) yes . . .
C10 C9 C12 107.6(5) yes . . .
C11 C9 C12 109.6(5) yes . . .
P1 C13 C14 106.9(4) yes . . .
P2 C14 C13 109.5(4) yes . . .
P1 C15 C16 118.5(5) yes . . .
P1 C15 C20 121.4(5) yes . . .
C16 C15 C20 120.0(6) yes . . .
C15 C16 C17 119.0(7) yes . . .
C16 C17 C18 119.5(7) yes . . .
C17 C18 C19 121.6(8) yes . . .
C18 C19 C20 119.9(7) yes . . .
C15 C20 C19 120.0(7) yes . . .
P1 C21 C22 118.1(5) yes . . .
P1 C21 C26 123.5(5) yes . . .
C22 C21 C26 118.4(6) yes . . .
C21 C22 C23 121.5(6) yes . . .
C22 C23 C24 119.6(6) yes . . .
C23 C24 C25 119.3(6) yes . . .
C24 C25 C26 120.4(6) yes . . .
C21 C26 C25 120.8(6) yes . . .
P2 C27 C28 121.1(4) yes . . .
P2 C27 C32 121.1(5) yes . . .
C28 C27 C32 117.7(6) yes . . .
C27 C28 C29 120.7(6) yes . . .
C28 C29 C30 120.7(8) yes . . .
C29 C30 C31 119.4(7) yes . . .
C30 C31 C32 120.8(6) yes . . .
C27 C32 C31 120.7(7) yes . . .
P2 C33 C34 120.4(5) yes . . .
P2 C33 C38 121.1(5) yes . . .
C34 C33 C38 118.4(6) yes . . .
C33 C34 C35 120.1(7) yes . . .
C34 C35 C36 121.3(7) yes . . .
C35 C36 C37 118.6(8) yes . . .
C36 C37 C38 121.0(7) yes . . .
C33 C38 C37 120.6(6) yes . . .
Ta2 C39 Ni2 83.8(2) yes . . .
Ta2 C39 C40 87.7(4) yes . . .
Ta2 C39 C43 140.7(4) yes . . .
Ni2 C39 C40 63.7(3) yes . . .
Ni2 C39 C43 131.7(4) yes . . .
C40 C39 C43 120.5(5) yes . . .
Ta2 C40 Ni2 78.19(19) yes . . .
Ta2 C40 C39 56.3(3) yes . . .
Ta2 C40 C41 73.1(3) yes . . .
Ni2 C40 C39 77.3(3) yes . . .
Ni2 C40 C41 69.2(3) yes . . .
C39 C40 C41 123.7(5) yes . . .
Ta2 C41 Ni2 77.64(19) yes . . .
Ta2 C41 C40 71.8(3) yes . . .
Ta2 C41 C42 57.5(3) yes . . .
Ni2 C41 C40 68.6(3) yes . . .
Ni2 C41 C42 80.8(3) yes . . .
C40 C41 C42 125.2(5) yes . . .
Ta2 C42 Ni2 80.8(2) yes . . .
Ta2 C42 C41 86.9(4) yes . . .
Ta2 C42 C47 142.5(4) yes . . .
Ni2 C42 C41 61.4(3) yes . . .
Ni2 C42 C47 133.9(4) yes . . .
C41 C42 C47 119.8(5) yes . . .
C39 C43 C44 107.4(5) yes . . .
C39 C43 C45 111.8(5) yes . . .
C39 C43 C46 111.4(5) yes . . .
C44 C43 C45 110.1(5) yes . . .
C44 C43 C46 107.2(5) yes . . .
C45 C43 C46 108.9(5) yes . . .
C42 C47 C48 109.6(5) yes . . .
C42 C47 C49 111.8(5) yes . . .
C42 C47 C50 109.8(5) yes . . .
C48 C47 C49 108.8(6) yes . . .
C48 C47 C50 108.7(5) yes . . .
C49 C47 C50 108.0(5) yes . . .
P3 C51 C52 106.4(4) yes . . .
P4 C52 C51 110.1(4) yes . . .
P3 C53 C54 118.3(5) yes . . .
P3 C53 C58 122.0(5) yes . . .
C54 C53 C58 119.6(6) yes . . .
C53 C54 C55 121.0(7) yes . . .
C54 C55 C56 119.0(7) yes . . .
C55 C56 C57 121.4(8) yes . . .
C56 C57 C58 118.7(8) yes . . .
C53 C58 C57 120.3(7) yes . . .
P3 C59 C60 120.9(5) yes . . .
P3 C59 C64 120.4(5) yes . . .
C60 C59 C64 118.4(7) yes . . .
C59 C60 C61 119.8(7) yes . . .
C60 C61 C62 119.7(8) yes . . .
C61 C62 C63 119.7(8) yes . . .
C62 C63 C64 121.3(8) yes . . .
C59 C64 C63 121.0(7) yes . . .
P4 C65 C66 121.3(5) yes . . .
P4 C65 C70 119.7(4) yes . . .
C66 C65 C70 119.0(6) yes . . .
C65 C66 C67 120.0(6) yes . . .
C66 C67 C68 120.6(6) yes . . .
C67 C68 C69 119.7(7) yes . . .
C68 C69 C70 120.8(6) yes . . .
C65 C70 C69 119.8(6) yes . . .
P4 C71 C72 123.1(4) yes . . .
P4 C71 C76 118.4(4) yes . . .
C72 C71 C76 118.5(6) yes . . .
C71 C72 C73 120.7(6) yes . . .
C72 C73 C74 119.9(7) yes . . .
C73 C74 C75 120.1(7) yes . . .
C74 C75 C76 119.9(6) yes . . .
C71 C76 C75 120.9(6) yes . . .
C78 C77 C79 121.0(9) yes . . 2_575
C77 C78 C79 120.2(9) yes . . .
C77 C79 C78 118.8(9) yes 2_575 . .
C81 C80 C85 116.1(18) yes . . .
C80 C81 C82 118(2) yes . . .
C81 C82 C83 124(3) yes . . .
C82 C83 C84 123(2) yes . . .
C83 C84 C85 118.6(15) yes . . .
C80 C85 C84 120.6(15) yes . . .
Ta1 C2 H2 152.171 no . . .
Ni1 C2 H2 126.680 no . . .
C1 C2 H2 117.823 no . . .
C3 C2 H2 117.824 no . . .
Ta1 C3 H3 151.750 no . . .
Ni1 C3 H3 128.030 no . . .
C2 C3 H3 118.723 no . . .
C4 C3 H3 118.722 no . . .
C5 C6 H6A 109.473 no . . .
C5 C6 H6B 109.466 no . . .
C5 C6 H6C 109.472 no . . .
H6A C6 H6B 109.471 no . . .
H6A C6 H6C 109.478 no . . .
H6B C6 H6C 109.467 no . . .
C5 C7 H7A 109.479 no . . .
C5 C7 H7B 109.475 no . . .
C5 C7 H7C 109.462 no . . .
H7A C7 H7B 109.471 no . . .
H7A C7 H7C 109.468 no . . .
H7B C7 H7C 109.473 no . . .
C5 C8 H8A 109.468 no . . .
C5 C8 H8B 109.462 no . . .
C5 C8 H8C 109.476 no . . .
H8A C8 H8B 109.475 no . . .
H8A C8 H8C 109.469 no . . .
H8B C8 H8C 109.477 no . . .
C9 C10 H10A 109.467 no . . .
C9 C10 H10B 109.469 no . . .
C9 C10 H10C 109.466 no . . .
H10A C10 H10B 109.470 no . . .
H10A C10 H10C 109.478 no . . .
H10B C10 H10C 109.477 no . . .
C9 C11 H11A 109.475 no . . .
C9 C11 H11B 109.468 no . . .
C9 C11 H11C 109.467 no . . .
H11A C11 H11B 109.468 no . . .
H11A C11 H11C 109.479 no . . .
H11B C11 H11C 109.471 no . . .
C9 C12 H12A 109.465 no . . .
C9 C12 H12B 109.473 no . . .
C9 C12 H12C 109.468 no . . .
H12A C12 H12B 109.468 no . . .
H12A C12 H12C 109.475 no . . .
H12B C12 H12C 109.480 no . . .
P1 C13 H13A 110.337 no . . .
P1 C13 H13B 110.345 no . . .
C14 C13 H13A 110.342 no . . .
C14 C13 H13B 110.339 no . . .
H13A C13 H13B 108.577 no . . .
P2 C14 H14A 109.768 no . . .
P2 C14 H14B 109.764 no . . .
C13 C14 H14A 109.775 no . . .
C13 C14 H14B 109.771 no . . .
H14A C14 H14B 108.224 no . . .
C15 C16 H16 120.509 no . . .
C17 C16 H16 120.518 no . . .
C16 C17 H17 120.254 no . . .
C18 C17 H17 120.264 no . . .
C17 C18 H18 119.194 no . . .
C19 C18 H18 119.207 no . . .
C18 C19 H19 120.081 no . . .
C20 C19 H19 120.057 no . . .
C15 C20 H20 119.970 no . . .
C19 C20 H20 119.984 no . . .
C21 C22 H22 119.239 no . . .
C23 C22 H22 119.240 no . . .
C22 C23 H23 120.224 no . . .
C24 C23 H23 120.225 no . . .
C23 C24 H24 120.343 no . . .
C25 C24 H24 120.340 no . . .
C24 C25 H25 119.776 no . . .
C26 C25 H25 119.775 no . . .
C21 C26 H26 119.623 no . . .
C25 C26 H26 119.623 no . . .
C27 C28 H28 119.649 no . . .
C29 C28 H28 119.659 no . . .
C28 C29 H29 119.665 no . . .
C30 C29 H29 119.661 no . . .
C29 C30 H30 120.300 no . . .
C31 C30 H30 120.309 no . . .
C30 C31 H31 119.603 no . . .
C32 C31 H31 119.600 no . . .
C27 C32 H32 119.659 no . . .
C31 C32 H32 119.666 no . . .
C33 C34 H34 119.977 no . . .
C35 C34 H34 119.972 no . . .
C34 C35 H35 119.353 no . . .
C36 C35 H35 119.332 no . . .
C35 C36 H36 120.709 no . . .
C37 C36 H36 120.703 no . . .
C36 C37 H37 119.513 no . . .
C38 C37 H37 119.531 no . . .
C33 C38 H38 119.726 no . . .
C37 C38 H38 119.719 no . . .
Ta2 C40 H40 153.555 no . . .
Ni2 C40 H40 127.625 no . . .
C39 C40 H40 118.165 no . . .
C41 C40 H40 118.163 no . . .
Ta2 C41 H41 157.249 no . . .
Ni2 C41 H41 124.760 no . . .
C40 C41 H41 117.410 no . . .
C42 C41 H41 117.416 no . . .
C43 C44 H44A 109.465 no . . .
C43 C44 H44B 109.473 no . . .
C43 C44 H44C 109.473 no . . .
H44A C44 H44B 109.475 no . . .
H44A C44 H44C 109.473 no . . .
H44B C44 H44C 109.468 no . . .
C43 C45 H45A 109.477 no . . .
C43 C45 H45B 109.467 no . . .
C43 C45 H45C 109.479 no . . .
H45A C45 H45B 109.461 no . . .
H45A C45 H45C 109.479 no . . .
H45B C45 H45C 109.464 no . . .
C43 C46 H46A 109.468 no . . .
C43 C46 H46B 109.473 no . . .
C43 C46 H46C 109.474 no . . .
H46A C46 H46B 109.471 no . . .
H46A C46 H46C 109.464 no . . .
H46B C46 H46C 109.477 no . . .
C47 C48 H48A 109.457 no . . .
C47 C48 H48B 109.482 no . . .
C47 C48 H48C 109.469 no . . .
H48A C48 H48B 109.472 no . . .
H48A C48 H48C 109.472 no . . .
H48B C48 H48C 109.476 no . . .
C47 C49 H49A 109.472 no . . .
C47 C49 H49B 109.472 no . . .
C47 C49 H49C 109.477 no . . .
H49A C49 H49B 109.474 no . . .
H49A C49 H49C 109.463 no . . .
H49B C49 H49C 109.469 no . . .
C47 C50 H50A 109.468 no . . .
C47 C50 H50B 109.477 no . . .
C47 C50 H50C 109.474 no . . .
H50A C50 H50B 109.462 no . . .
H50A C50 H50C 109.468 no . . .
H50B C50 H50C 109.477 no . . .
P3 C51 H51A 110.441 no . . .
P3 C51 H51B 110.441 no . . .
C52 C51 H51A 110.440 no . . .
C52 C51 H51B 110.451 no . . .
H51A C51 H51B 108.638 no . . .
P4 C52 H52A 109.645 no . . .
P4 C52 H52B 109.645 no . . .
C51 C52 H52A 109.638 no . . .
C51 C52 H52B 109.640 no . . .
H52A C52 H52B 108.151 no . . .
C53 C54 H54 119.527 no . . .
C55 C54 H54 119.518 no . . .
C54 C55 H55 120.526 no . . .
C56 C55 H55 120.511 no . . .
C55 C56 H56 119.289 no . . .
C57 C56 H56 119.283 no . . .
C56 C57 H57 120.659 no . . .
C58 C57 H57 120.668 no . . .
C53 C58 H58 119.849 no . . .
C57 C58 H58 119.849 no . . .
C59 C60 H60 120.101 no . . .
C61 C60 H60 120.105 no . . .
C60 C61 H61 120.137 no . . .
C62 C61 H61 120.139 no . . .
C61 C62 H62 120.137 no . . .
C63 C62 H62 120.139 no . . .
C62 C63 H63 119.341 no . . .
C64 C63 H63 119.353 no . . .
C59 C64 H64 119.477 no . . .
C63 C64 H64 119.484 no . . .
C65 C66 H66 119.992 no . . .
C67 C66 H66 120.004 no . . .
C66 C67 H67 119.680 no . . .
C68 C67 H67 119.681 no . . .
C67 C68 H68 120.149 no . . .
C69 C68 H68 120.142 no . . .
C68 C69 H69 119.617 no . . .
C70 C69 H69 119.610 no . . .
C65 C70 H70 120.088 no . . .
C69 C70 H70 120.081 no . . .
C71 C72 H72 119.660 no . . .
C73 C72 H72 119.670 no . . .
C72 C73 H73 120.051 no . . .
C74 C73 H73 120.034 no . . .
C73 C74 H74 119.944 no . . .
C75 C74 H74 119.936 no . . .
C74 C75 H75 120.067 no . . .
C76 C75 H75 120.073 no . . .
C71 C76 H76 119.534 no . . .
C75 C76 H76 119.536 no . . .
C78 C77 H77 119.497 no . . .
C79 C77 H77 119.507 no 2_575 . .
C77 C78 H78 119.896 no . . .
C79 C78 H78 119.886 no . . .
C77 C79 H79 120.601 no 2_575 . .
C78 C79 H79 120.612 no . . .
C81 C80 H80 121.946 no . . .
C85 C80 H80 121.942 no . . .
C80 C81 H81 120.992 no . . .
C82 C81 H81 120.971 no . . .
C81 C82 H82 118.198 no . . .
C83 C82 H82 118.211 no . . .
C82 C83 H83 118.658 no . . .
C84 C83 H83 118.663 no . . .
C83 C84 H84 120.694 no . . .
C85 C84 H84 120.713 no . . .
C80 C85 H85 119.709 no . . .
C84 C85 H85 119.699 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl1 Ta1 Ni1 P1 -43.70(12) no . . . .
Cl1 Ta1 Ni1 P2 159.75(6) no . . . .
Cl1 Ta1 Ni1 C1 -90.15(7) no . . . .
Cl1 Ta1 Ni1 C2 -40.73(7) no . . . .
Cl1 Ta1 Ni1 C3 12.14(6) no . . . .
Cl1 Ta1 Ni1 C4 60.86(6) no . . . .
Cl2 Ta1 Ni1 P1 94.29(13) no . . . .
Cl2 Ta1 Ni1 P2 -62.26(10) no . . . .
Cl2 Ta1 Ni1 C1 47.84(10) no . . . .
Cl2 Ta1 Ni1 C2 97.25(10) no . . . .
Cl2 Ta1 Ni1 C3 150.12(9) no . . . .
Cl2 Ta1 Ni1 C4 -161.16(9) no . . . .
Cl3 Ta1 Ni1 P1 163.56(10) no . . . .
Cl3 Ta1 Ni1 P2 7.01(5) no . . . .
Cl3 Ta1 Ni1 C1 117.11(5) no . . . .
Cl3 Ta1 Ni1 C2 166.52(5) no . . . .
Cl3 Ta1 Ni1 C3 -140.61(6) no . . . .
Cl3 Ta1 Ni1 C4 -91.89(5) no . . . .
Ni1 Ta1 C1 Ni1 0.000(16) no . . . .
Ni1 Ta1 C1 C2 -62.9(2) no . . . .
Ni1 Ta1 C1 C5 156.0(6) no . . . .
C1 Ta1 Ni1 P1 46.5(2) no . . . .
C1 Ta1 Ni1 P2 -110.1(2) no . . . .
C1 Ta1 Ni1 C1 0.0(2) no . . . .
C1 Ta1 Ni1 C2 49.4(2) no . . . .
C1 Ta1 Ni1 C3 102.3(2) no . . . .
C1 Ta1 Ni1 C4 151.0(2) no . . . .
Ni1 Ta1 C2 Ni1 0.00(2) no . . . .
Ni1 Ta1 C2 C1 82.7(2) no . . . .
Ni1 Ta1 C2 C3 -70.2(2) no . . . .
C2 Ta1 Ni1 P1 -3.0(2) no . . . .
C2 Ta1 Ni1 P2 -159.5(2) no . . . .
C2 Ta1 Ni1 C1 -49.4(2) no . . . .
C2 Ta1 Ni1 C2 -0.0(2) no . . . .
C2 Ta1 Ni1 C3 52.9(2) no . . . .
C2 Ta1 Ni1 C4 101.6(2) no . . . .
Ni1 Ta1 C3 Ni1 0.00(3) no . . . .
Ni1 Ta1 C3 C2 70.6(2) no . . . .
Ni1 Ta1 C3 C4 -80.6(2) no . . . .
C3 Ta1 Ni1 P1 -55.8(2) no . . . .
C3 Ta1 Ni1 P2 147.6(2) no . . . .
C3 Ta1 Ni1 C1 -102.3(2) no . . . .
C3 Ta1 Ni1 C2 -52.9(2) no . . . .
C3 Ta1 Ni1 C3 0.00(19) no . . . .
C3 Ta1 Ni1 C4 48.72(19) no . . . .
Ni1 Ta1 C4 Ni1 0.00(3) no . . . .
Ni1 Ta1 C4 C3 65.0(2) no . . . .
Ni1 Ta1 C4 C9 -155.1(6) no . . . .
C4 Ta1 Ni1 P1 -104.6(2) no . . . .
C4 Ta1 Ni1 P2 98.9(2) no . . . .
C4 Ta1 Ni1 C1 -151.0(2) no . . . .
C4 Ta1 Ni1 C2 -101.6(2) no . . . .
C4 Ta1 Ni1 C3 -48.7(2) no . . . .
C4 Ta1 Ni1 C4 0.00(19) no . . . .
Cl1 Ta1 C1 Ni1 117.29(13) no . . . .
Cl1 Ta1 C1 C2 54.4(3) no . . . .
Cl1 Ta1 C1 C5 -86.7(5) no . . . .
Cl1 Ta1 C2 Ni1 147.03(16) no . . . .
Cl1 Ta1 C2 C1 -130.28(19) no . . . .
Cl1 Ta1 C2 C3 76.81(19) no . . . .
Cl1 Ta1 C3 Ni1 -169.75(17) no . . . .
Cl1 Ta1 C3 C2 -99.1(2) no . . . .
Cl1 Ta1 C3 C4 109.6(2) no . . . .
Cl1 Ta1 C4 Ni1 -133.23(13) no . . . .
Cl1 Ta1 C4 C3 -68.3(2) no . . . .
Cl1 Ta1 C4 C9 71.7(5) no . . . .
Cl2 Ta1 C1 Ni1 -157.46(10) no . . . .
Cl2 Ta1 C1 C2 139.63(19) no . . . .
Cl2 Ta1 C1 C5 -1.5(6) no . . . .
Cl2 Ta1 C2 Ni1 -138.86(11) no . . . .
Cl2 Ta1 C2 C1 -56.2(3) no . . . .
Cl2 Ta1 C2 C3 150.93(12) no . . . .
Cl2 Ta1 C3 Ni1 -140.4(3) no . . . .
Cl2 Ta1 C3 C2 -69.7(4) no . . . .
Cl2 Ta1 C3 C4 139.0(2) no . . . .
Cl2 Ta1 C4 Ni1 155.7(3) no . . . .
Cl2 Ta1 C4 C3 -139.3(3) no . . . .
Cl2 Ta1 C4 C9 0.6(9) no . . . .
Cl3 Ta1 C1 Ni1 -70.47(17) no . . . .
Cl3 Ta1 C1 C2 -133.38(19) no . . . .
Cl3 Ta1 C1 C5 85.5(5) no . . . .
Cl3 Ta1 C2 Ni1 -17.9(3) no . . . .
Cl3 Ta1 C2 C1 64.8(3) no . . . .
Cl3 Ta1 C2 C3 -88.1(2) no . . . .
Cl3 Ta1 C3 Ni1 47.5(2) no . . . .
Cl3 Ta1 C3 C2 118.18(17) no . . . .
Cl3 Ta1 C3 C4 -33.1(3) no . . . .
Cl3 Ta1 C4 Ni1 87.07(14) no . . . .
Cl3 Ta1 C4 C3 152.0(2) no . . . .
Cl3 Ta1 C4 C9 -68.0(5) no . . . .
C1 Ta1 C2 Ni1 -82.7(3) no . . . .
C1 Ta1 C2 C1 0.0(3) no . . . .
C1 Ta1 C2 C3 -152.9(4) no . . . .
C2 Ta1 C1 Ni1 62.9(3) no . . . .
C2 Ta1 C1 C2 0.0(2) no . . . .
C2 Ta1 C1 C5 -141.1(7) no . . . .
C1 Ta1 C3 Ni1 -53.9(2) no . . . .
C1 Ta1 C3 C2 16.8(2) no . . . .
C1 Ta1 C3 C4 -134.5(3) no . . . .
C3 Ta1 C1 Ni1 46.32(18) no . . . .
C3 Ta1 C1 C2 -16.6(2) no . . . .
C3 Ta1 C1 C5 -157.7(6) no . . . .
C1 Ta1 C4 Ni1 -22.4(2) no . . . .
C1 Ta1 C4 C3 42.6(3) no . . . .
C1 Ta1 C4 C9 -177.4(5) no . . . .
C4 Ta1 C1 Ni1 21.8(2) no . . . .
C4 Ta1 C1 C2 -41.1(3) no . . . .
C4 Ta1 C1 C5 177.8(5) no . . . .
C2 Ta1 C3 Ni1 -70.6(3) no . . . .
C2 Ta1 C3 C2 0.0(2) no . . . .
C2 Ta1 C3 C4 -151.2(4) no . . . .
C3 Ta1 C2 Ni1 70.2(3) no . . . .
C3 Ta1 C2 C1 152.9(4) no . . . .
C3 Ta1 C2 C3 -0.0(2) no . . . .
C2 Ta1 C4 Ni1 -47.23(18) no . . . .
C2 Ta1 C4 C3 17.7(2) no . . . .
C2 Ta1 C4 C9 157.7(6) no . . . .
C4 Ta1 C2 Ni1 52.9(2) no . . . .
C4 Ta1 C2 C1 135.6(3) no . . . .
C4 Ta1 C2 C3 -17.4(2) no . . . .
C3 Ta1 C4 Ni1 -65.0(3) no . . . .
C3 Ta1 C4 C3 0.0(2) no . . . .
C3 Ta1 C4 C9 140.0(7) no . . . .
C4 Ta1 C3 Ni1 80.6(3) no . . . .
C4 Ta1 C3 C2 151.2(5) no . . . .
C4 Ta1 C3 C4 0.0(3) no . . . .
Cl4 Ta2 Ni2 P3 -9.67(13) no . . . .
Cl4 Ta2 Ni2 P4 179.93(7) no . . . .
Cl4 Ta2 Ni2 C39 -83.67(8) no . . . .
Cl4 Ta2 Ni2 C40 -35.04(8) no . . . .
Cl4 Ta2 Ni2 C41 15.59(7) no . . . .
Cl4 Ta2 Ni2 C42 62.23(7) no . . . .
Cl5 Ta2 Ni2 P3 126.07(12) no . . . .
Cl5 Ta2 Ni2 P4 -44.33(10) no . . . .
Cl5 Ta2 Ni2 C39 52.07(10) no . . . .
Cl5 Ta2 Ni2 C40 100.70(11) no . . . .
Cl5 Ta2 Ni2 C41 151.33(9) no . . . .
Cl5 Ta2 Ni2 C42 -162.03(9) no . . . .
Cl6 Ta2 Ni2 P3 -161.82(10) no . . . .
Cl6 Ta2 Ni2 P4 27.78(6) no . . . .
Cl6 Ta2 Ni2 C39 124.18(5) no . . . .
Cl6 Ta2 Ni2 C40 172.81(4) no . . . .
Cl6 Ta2 Ni2 C41 -136.56(6) no . . . .
Cl6 Ta2 Ni2 C42 -89.92(5) no . . . .
Ni2 Ta2 C39 Ni2 0.00(2) no . . . .
Ni2 Ta2 C39 C40 -63.8(2) no . . . .
Ni2 Ta2 C39 C43 157.4(6) no . . . .
C39 Ta2 Ni2 P3 74.0(2) no . . . .
C39 Ta2 Ni2 P4 -96.4(2) no . . . .
C39 Ta2 Ni2 C39 -0.0(2) no . . . .
C39 Ta2 Ni2 C40 48.6(2) no . . . .
C39 Ta2 Ni2 C41 99.3(2) no . . . .
C39 Ta2 Ni2 C42 145.9(2) no . . . .
Ni2 Ta2 C40 Ni2 0.00(2) no . . . .
Ni2 Ta2 C40 C39 82.5(2) no . . . .
Ni2 Ta2 C40 C41 -71.6(2) no . . . .
C40 Ta2 Ni2 P3 25.4(2) no . . . .
C40 Ta2 Ni2 P4 -145.0(2) no . . . .
C40 Ta2 Ni2 C39 -48.6(2) no . . . .
C40 Ta2 Ni2 C40 0.0(2) no . . . .
C40 Ta2 Ni2 C41 50.6(2) no . . . .
C40 Ta2 Ni2 C42 97.3(2) no . . . .
Ni2 Ta2 C41 Ni2 0.00(4) no . . . .
Ni2 Ta2 C41 C40 71.3(2) no . . . .
Ni2 Ta2 C41 C42 -86.8(2) no . . . .
C41 Ta2 Ni2 P3 -25.3(2) no . . . .
C41 Ta2 Ni2 P4 164.3(2) no . . . .
C41 Ta2 Ni2 C39 -99.3(2) no . . . .
C41 Ta2 Ni2 C40 -50.6(2) no . . . .
C41 Ta2 Ni2 C41 0.0(2) no . . . .
C41 Ta2 Ni2 C42 46.6(2) no . . . .
Ni2 Ta2 C42 Ni2 -0.00(2) no . . . .
Ni2 Ta2 C42 C41 61.5(2) no . . . .
Ni2 Ta2 C42 C47 -160.3(6) no . . . .
C42 Ta2 Ni2 P3 -71.9(2) no . . . .
C42 Ta2 Ni2 P4 117.7(2) no . . . .
C42 Ta2 Ni2 C39 -145.9(2) no . . . .
C42 Ta2 Ni2 C40 -97.3(2) no . . . .
C42 Ta2 Ni2 C41 -46.64(19) no . . . .
C42 Ta2 Ni2 C42 0.00(19) no . . . .
Cl4 Ta2 C39 Ni2 121.08(12) no . . . .
Cl4 Ta2 C39 C40 57.3(3) no . . . .
Cl4 Ta2 C39 C43 -81.6(5) no . . . .
Cl4 Ta2 C40 Ni2 151.59(17) no . . . .
Cl4 Ta2 C40 C39 -126.0(2) no . . . .
Cl4 Ta2 C40 C41 80.03(19) no . . . .
Cl4 Ta2 C41 Ni2 -167.00(18) no . . . .
Cl4 Ta2 C41 C40 -95.7(2) no . . . .
Cl4 Ta2 C41 C42 106.2(2) no . . . .
Cl4 Ta2 C42 Ni2 -132.99(12) no . . . .
Cl4 Ta2 C42 C41 -71.5(2) no . . . .
Cl4 Ta2 C42 C47 66.7(5) no . . . .
Cl5 Ta2 C39 Ni2 -152.31(11) no . . . .
Cl5 Ta2 C39 C40 143.9(2) no . . . .
Cl5 Ta2 C39 C43 5.1(5) no . . . .
Cl5 Ta2 C40 Ni2 -131.77(13) no . . . .
Cl5 Ta2 C40 C39 -49.3(3) no . . . .
Cl5 Ta2 C40 C41 156.67(12) no . . . .
Cl5 Ta2 C41 Ni2 -129.0(3) no . . . .
Cl5 Ta2 C41 C40 -57.7(5) no . . . .
Cl5 Ta2 C41 C42 144.2(3) no . . . .
Cl5 Ta2 C42 Ni2 151.9(3) no . . . .
Cl5 Ta2 C42 C41 -146.6(3) no . . . .
Cl5 Ta2 C42 C47 -8.4(9) no . . . .
Cl6 Ta2 C39 Ni2 -67.06(19) no . . . .
Cl6 Ta2 C39 C40 -130.82(18) no . . . .
Cl6 Ta2 C39 C43 90.3(5) no . . . .
Cl6 Ta2 C40 Ni2 -10.1(3) no . . . .
Cl6 Ta2 C40 C39 72.3(3) no . . . .
Cl6 Ta2 C40 C41 -81.7(2) no . . . .
Cl6 Ta2 C41 Ni2 53.3(2) no . . . .
Cl6 Ta2 C41 C40 124.60(17) no . . . .
Cl6 Ta2 C41 C42 -33.5(3) no . . . .
Cl6 Ta2 C42 Ni2 90.25(13) no . . . .
Cl6 Ta2 C42 C41 151.7(2) no . . . .
Cl6 Ta2 C42 C47 -70.1(5) no . . . .
C39 Ta2 C40 Ni2 -82.5(3) no . . . .
C39 Ta2 C40 C39 -0.0(3) no . . . .
C39 Ta2 C40 C41 -154.0(4) no . . . .
C40 Ta2 C39 Ni2 63.8(3) no . . . .
C40 Ta2 C39 C40 0.0(2) no . . . .
C40 Ta2 C39 C43 -138.9(7) no . . . .
C39 Ta2 C41 Ni2 -55.3(2) no . . . .
C39 Ta2 C41 C40 16.0(2) no . . . .
C39 Ta2 C41 C42 -142.1(3) no . . . .
C41 Ta2 C39 Ni2 48.12(18) no . . . .
C41 Ta2 C39 C40 -15.6(2) no . . . .
C41 Ta2 C39 C43 -154.5(6) no . . . .
C39 Ta2 C42 Ni2 -26.1(2) no . . . .
C39 Ta2 C42 C41 35.4(3) no . . . .
C39 Ta2 C42 C47 173.6(5) no . . . .
C42 Ta2 C39 Ni2 26.9(2) no . . . .
C42 Ta2 C39 C40 -36.8(3) no . . . .
C42 Ta2 C39 C43 -175.7(5) no . . . .
C40 Ta2 C41 Ni2 -71.3(3) no . . . .
C40 Ta2 C41 C40 0.0(2) no . . . .
C40 Ta2 C41 C42 -158.1(4) no . . . .
C41 Ta2 C40 Ni2 71.6(3) no . . . .
C41 Ta2 C40 C39 154.0(4) no . . . .
C41 Ta2 C40 C41 0.0(2) no . . . .
C40 Ta2 C42 Ni2 -48.25(17) no . . . .
C40 Ta2 C42 C41 13.2(2) no . . . .
C40 Ta2 C42 C47 151.4(6) no . . . .
C42 Ta2 C40 Ni2 58.1(2) no . . . .
C42 Ta2 C40 C39 140.6(3) no . . . .
C42 Ta2 C40 C41 -13.4(2) no . . . .
C41 Ta2 C42 Ni2 -61.5(3) no . . . .
C41 Ta2 C42 C41 0.0(2) no . . . .
C41 Ta2 C42 C47 138.2(7) no . . . .
C42 Ta2 C41 Ni2 86.8(3) no . . . .
C42 Ta2 C41 C40 158.1(4) no . . . .
C42 Ta2 C41 C42 0.0(3) no . . . .
Ta1 Ni1 P1 C13 -138.21(11) no . . . .
Ta1 Ni1 P1 C15 -20.8(2) no . . . .
Ta1 Ni1 P1 C21 104.00(14) no . . . .
Ta1 Ni1 P2 C14 175.25(5) no . . . .
Ta1 Ni1 P2 C27 -69.64(10) no . . . .
Ta1 Ni1 P2 C33 58.97(11) no . . . .
Ta1 Ni1 C1 Ta1 0.00(4) no . . . .
Ta1 Ni1 C1 C2 87.9(2) no . . . .
Ta1 Ni1 C1 C5 -160.0(5) no . . . .
Ta1 Ni1 C2 Ta1 -0.000(17) no . . . .
Ta1 Ni1 C2 C1 -58.70(17) no . . . .
Ta1 Ni1 C2 C3 75.29(18) no . . . .
Ta1 Ni1 C3 Ta1 0.0 no . . . .
Ta1 Ni1 C3 C2 -73.05(18) no . . . .
Ta1 Ni1 C3 C4 60.19(17) no . . . .
Ta1 Ni1 C4 Ta1 0.000(10) no . . . .
Ta1 Ni1 C4 C3 -87.7(2) no . . . .
Ta1 Ni1 C4 C9 160.5(5) no . . . .
P1 Ni1 P2 C14 4.49(8) no . . . .
P1 Ni1 P2 C27 119.60(10) no . . . .
P1 Ni1 P2 C33 -111.79(11) no . . . .
P2 Ni1 P1 C13 20.34(8) no . . . .
P2 Ni1 P1 C15 137.78(10) no . . . .
P2 Ni1 P1 C21 -97.45(9) no . . . .
P1 Ni1 C1 Ta1 -160.77(10) no . . . .
P1 Ni1 C1 C2 -72.8(2) no . . . .
P1 Ni1 C1 C5 39.3(5) no . . . .
C1 Ni1 P1 C13 -103.44(18) no . . . .
C1 Ni1 P1 C15 14.0(2) no . . . .
C1 Ni1 P1 C21 138.77(18) no . . . .
P1 Ni1 C2 Ta1 178.78(10) no . . . .
P1 Ni1 C2 C1 120.08(19) no . . . .
P1 Ni1 C2 C3 -105.93(17) no . . . .
C2 Ni1 P1 C13 -140.69(19) no . . . .
C2 Ni1 P1 C15 -23.3(2) no . . . .
C2 Ni1 P1 C21 101.52(19) no . . . .
P1 Ni1 C3 Ta1 159.30(8) no . . . .
P1 Ni1 C3 C2 86.3(2) no . . . .
P1 Ni1 C3 C4 -140.51(17) no . . . .
C3 Ni1 P1 C13 175.43(18) no . . . .
C3 Ni1 P1 C15 -67.1(2) no . . . .
C3 Ni1 P1 C21 57.6(2) no . . . .
P1 Ni1 C4 Ta1 146.31(12) no . . . .
P1 Ni1 C4 C3 58.6(3) no . . . .
P1 Ni1 C4 C9 -53.2(5) no . . . .
C4 Ni1 P1 C13 141.3(2) no . . . .
C4 Ni1 P1 C15 -101.3(2) no . . . .
C4 Ni1 P1 C21 23.5(2) no . . . .
P2 Ni1 C1 Ta1 93.35(18) no . . . .
P2 Ni1 C1 C2 -178.73(11) no . . . .
P2 Ni1 C1 C5 -66.6(4) no . . . .
C1 Ni1 P2 C14 125.86(18) no . . . .
C1 Ni1 P2 C27 -119.03(18) no . . . .
C1 Ni1 P2 C33 9.58(19) no . . . .
P2 Ni1 C2 Ta1 61.7(5) no . . . .
P2 Ni1 C2 C1 3.0(6) no . . . .
P2 Ni1 C2 C3 137.0(3) no . . . .
C2 Ni1 P2 C14 123.7(4) no . . . .
C2 Ni1 P2 C27 -121.2(4) no . . . .
C2 Ni1 P2 C33 7.4(5) no . . . .
P2 Ni1 C3 Ta1 -77.4(3) no . . . .
P2 Ni1 C3 C2 -150.40(19) no . . . .
P2 Ni1 C3 C4 -17.2(5) no . . . .
C3 Ni1 P2 C14 -123.4(3) no . . . .
C3 Ni1 P2 C27 -8.3(4) no . . . .
C3 Ni1 P2 C33 120.3(3) no . . . .
P2 Ni1 C4 Ta1 -101.52(15) no . . . .
P2 Ni1 C4 C3 170.75(15) no . . . .
P2 Ni1 C4 C9 59.0(4) no . . . .
C4 Ni1 P2 C14 -134.82(18) no . . . .
C4 Ni1 P2 C27 -19.7(2) no . . . .
C4 Ni1 P2 C33 108.90(19) no . . . .
C1 Ni1 C2 Ta1 58.7(3) no . . . .
C1 Ni1 C2 C1 -0.0(2) no . . . .
C1 Ni1 C2 C3 134.0(4) no . . . .
C2 Ni1 C1 Ta1 -87.9(3) no . . . .
C2 Ni1 C1 C2 -0.0(3) no . . . .
C2 Ni1 C1 C5 112.1(5) no . . . .
C1 Ni1 C3 Ta1 45.31(17) no . . . .
C1 Ni1 C3 C2 -27.73(19) no . . . .
C1 Ni1 C3 C4 105.5(3) no . . . .
C3 Ni1 C1 Ta1 -57.2(2) no . . . .
C3 Ni1 C1 C2 30.7(2) no . . . .
C3 Ni1 C1 C5 142.8(4) no . . . .
C1 Ni1 C4 Ta1 19.83(19) no . . . .
C1 Ni1 C4 C3 -67.9(2) no . . . .
C1 Ni1 C4 C9 -179.6(4) no . . . .
C4 Ni1 C1 Ta1 -20.4(2) no . . . .
C4 Ni1 C1 C2 67.5(2) no . . . .
C4 Ni1 C1 C5 179.7(4) no . . . .
C2 Ni1 C3 Ta1 73.0(3) no . . . .
C2 Ni1 C3 C2 -0.0(2) no . . . .
C2 Ni1 C3 C4 133.2(4) no . . . .
C3 Ni1 C2 Ta1 -75.3(3) no . . . .
C3 Ni1 C2 C1 -134.0(4) no . . . .
C3 Ni1 C2 C3 0.0(2) no . . . .
C2 Ni1 C4 Ta1 56.6(2) no . . . .
C2 Ni1 C4 C3 -31.2(2) no . . . .
C2 Ni1 C4 C9 -142.9(4) no . . . .
C4 Ni1 C2 Ta1 -47.13(19) no . . . .
C4 Ni1 C2 C1 -105.8(3) no . . . .
C4 Ni1 C2 C3 28.2(2) no . . . .
C3 Ni1 C4 Ta1 87.7(4) no . . . .
C3 Ni1 C4 C3 -0.0(3) no . . . .
C3 Ni1 C4 C9 -111.7(6) no . . . .
C4 Ni1 C3 Ta1 -60.2(3) no . . . .
C4 Ni1 C3 C2 -133.2(4) no . . . .
C4 Ni1 C3 C4 0.0(3) no . . . .
Ta2 Ni2 P3 C51 -144.77(12) no . . . .
Ta2 Ni2 P3 C53 -26.3(2) no . . . .
Ta2 Ni2 P3 C59 101.89(16) no . . . .
Ta2 Ni2 P4 C52 174.14(5) no . . . .
Ta2 Ni2 P4 C65 -70.40(10) no . . . .
Ta2 Ni2 P4 C71 57.59(11) no . . . .
Ta2 Ni2 C39 Ta2 -0.000(11) no . . . .
Ta2 Ni2 C39 C40 90.5(2) no . . . .
Ta2 Ni2 C39 C43 -160.9(5) no . . . .
Ta2 Ni2 C40 Ta2 0.0 no . . . .
Ta2 Ni2 C40 C39 -57.70(18) no . . . .
Ta2 Ni2 C40 C41 76.3(2) no . . . .
Ta2 Ni2 C41 Ta2 -0.0 no . . . .
Ta2 Ni2 C41 C40 -75.11(19) no . . . .
Ta2 Ni2 C41 C42 58.55(18) no . . . .
Ta2 Ni2 C42 Ta2 -0.000(11) no . . . .
Ta2 Ni2 C42 C41 -91.5(2) no . . . .
Ta2 Ni2 C42 C47 163.5(6) no . . . .
P3 Ni2 P4 C52 -2.30(8) no . . . .
P3 Ni2 P4 C65 113.16(10) no . . . .
P3 Ni2 P4 C71 -118.86(11) no . . . .
P4 Ni2 P3 C51 26.38(8) no . . . .
P4 Ni2 P3 C53 144.88(10) no . . . .
P4 Ni2 P3 C59 -86.96(10) no . . . .
P3 Ni2 C39 Ta2 -153.95(10) no . . . .
P3 Ni2 C39 C40 -63.4(3) no . . . .
P3 Ni2 C39 C43 45.1(5) no . . . .
C39 Ni2 P3 C51 -87.8(2) no . . . .
C39 Ni2 P3 C53 30.7(2) no . . . .
C39 Ni2 P3 C59 158.87(19) no . . . .
P3 Ni2 C40 Ta2 -170.60(9) no . . . .
P3 Ni2 C40 C39 131.70(19) no . . . .
P3 Ni2 C40 C41 -94.3(2) no . . . .
C40 Ni2 P3 C51 -123.1(2) no . . . .
C40 Ni2 P3 C53 -4.6(2) no . . . .
C40 Ni2 P3 C59 123.5(2) no . . . .
P3 Ni2 C41 Ta2 170.65(9) no . . . .
P3 Ni2 C41 C40 95.54(19) no . . . .
P3 Ni2 C41 C42 -130.8(2) no . . . .
C41 Ni2 P3 C51 -166.41(19) no . . . .
C41 Ni2 P3 C53 -47.9(2) no . . . .
C41 Ni2 P3 C59 80.2(2) no . . . .
P3 Ni2 C42 Ta2 154.74(10) no . . . .
P3 Ni2 C42 C41 63.3(3) no . . . .
P3 Ni2 C42 C47 -41.8(5) no . . . .
C42 Ni2 P3 C51 159.44(18) no . . . .
C42 Ni2 P3 C53 -82.1(2) no . . . .
C42 Ni2 P3 C59 46.1(2) no . . . .
P4 Ni2 C39 Ta2 102.48(15) no . . . .
P4 Ni2 C39 C40 -167.01(15) no . . . .
P4 Ni2 C39 C43 -58.5(4) no . . . .
C39 Ni2 P4 C52 125.38(18) no . . . .
C39 Ni2 P4 C65 -119.16(18) no . . . .
C39 Ni2 P4 C71 8.82(19) no . . . .
P4 Ni2 C40 Ta2 80.9(3) no . . . .
P4 Ni2 C40 C39 23.2(5) no . . . .
P4 Ni2 C40 C41 157.18(16) no . . . .
C40 Ni2 P4 C52 110.0(3) no . . . .
C40 Ni2 P4 C65 -134.5(3) no . . . .
C40 Ni2 P4 C71 -6.5(3) no . . . .
P4 Ni2 C42 Ta2 -88.74(19) no . . . .
P4 Ni2 C42 C41 179.78(11) no . . . .
P4 Ni2 C42 C47 74.7(5) no . . . .
C42 Ni2 P4 C52 -134.47(19) no . . . .
C42 Ni2 P4 C65 -19.0(2) no . . . .
C42 Ni2 P4 C71 109.0(2) no . . . .
C39 Ni2 C40 Ta2 57.7(3) no . . . .
C39 Ni2 C40 C39 -0.0(2) no . . . .
C39 Ni2 C40 C41 134.0(4) no . . . .
C40 Ni2 C39 Ta2 -90.5(4) no . . . .
C40 Ni2 C39 C40 0.0(3) no . . . .
C40 Ni2 C39 C43 108.6(6) no . . . .
C39 Ni2 C41 Ta2 46.90(18) no . . . .
C39 Ni2 C41 C40 -28.2(2) no . . . .
C39 Ni2 C41 C42 105.5(3) no . . . .
C41 Ni2 C39 Ta2 -60.2(2) no . . . .
C41 Ni2 C39 C40 30.3(2) no . . . .
C41 Ni2 C39 C43 138.8(5) no . . . .
C39 Ni2 C42 Ta2 23.51(19) no . . . .
C39 Ni2 C42 C41 -68.0(2) no . . . .
C39 Ni2 C42 C47 -173.0(5) no . . . .
C42 Ni2 C39 Ta2 -23.88(19) no . . . .
C42 Ni2 C39 C40 66.6(2) no . . . .
C42 Ni2 C39 C43 175.2(4) no . . . .
C40 Ni2 C41 Ta2 75.1(3) no . . . .
C40 Ni2 C41 C40 -0.0(2) no . . . .
C40 Ni2 C41 C42 133.7(4) no . . . .
C41 Ni2 C40 Ta2 -76.3(3) no . . . .
C41 Ni2 C40 C39 -134.0(4) no . . . .
C41 Ni2 C40 C41 0.0(2) no . . . .
C40 Ni2 C42 Ta2 60.8(2) no . . . .
C40 Ni2 C42 C41 -30.6(2) no . . . .
C40 Ni2 C42 C47 -135.7(5) no . . . .
C42 Ni2 C40 Ta2 -48.52(18) no . . . .
C42 Ni2 C40 C39 -106.2(3) no . . . .
C42 Ni2 C40 C41 27.7(2) no . . . .
C41 Ni2 C42 Ta2 91.5(4) no . . . .
C41 Ni2 C42 C41 0.0(3) no . . . .
C41 Ni2 C42 C47 -105.1(6) no . . . .
C42 Ni2 C41 Ta2 -58.6(3) no . . . .
C42 Ni2 C41 C40 -133.7(4) no . . . .
C42 Ni2 C41 C42 -0.0(2) no . . . .
Ni1 P1 C13 C14 -46.8(4) no . . . .
Ni1 P1 C15 C16 63.4(4) no . . . .
Ni1 P1 C15 C20 -114.5(4) no . . . .
Ni1 P1 C21 C22 -52.9(4) no . . . .
Ni1 P1 C21 C26 128.3(3) no . . . .
C13 P1 C15 C16 -179.3(4) no . . . .
C13 P1 C15 C20 2.8(5) no . . . .
C15 P1 C13 C14 -173.5(3) no . . . .
C13 P1 C21 C22 -170.2(4) no . . . .
C13 P1 C21 C26 11.1(5) no . . . .
C21 P1 C13 C14 78.9(4) no . . . .
C15 P1 C21 C22 80.0(4) no . . . .
C15 P1 C21 C26 -98.7(4) no . . . .
C21 P1 C15 C16 -68.8(4) no . . . .
C21 P1 C15 C20 113.3(4) no . . . .
Ni1 P2 C14 C13 -35.0(4) no . . . .
Ni1 P2 C27 C28 -71.7(4) no . . . .
Ni1 P2 C27 C32 105.2(4) no . . . .
Ni1 P2 C33 C34 161.3(3) no . . . .
Ni1 P2 C33 C38 -22.8(5) no . . . .
C14 P2 C27 C28 45.3(5) no . . . .
C14 P2 C27 C32 -137.8(4) no . . . .
C27 P2 C14 C13 -162.4(4) no . . . .
C14 P2 C33 C34 43.9(5) no . . . .
C14 P2 C33 C38 -140.3(4) no . . . .
C33 P2 C14 C13 91.7(4) no . . . .
C27 P2 C33 C34 -61.9(5) no . . . .
C27 P2 C33 C38 113.9(4) no . . . .
C33 P2 C27 C28 152.3(4) no . . . .
C33 P2 C27 C32 -30.8(5) no . . . .
Ni2 P3 C51 C52 -49.9(4) no . . . .
Ni2 P3 C53 C54 68.7(5) no . . . .
Ni2 P3 C53 C58 -108.3(4) no . . . .
Ni2 P3 C59 C60 -154.3(3) no . . . .
Ni2 P3 C59 C64 32.0(5) no . . . .
C51 P3 C53 C54 -174.6(4) no . . . .
C51 P3 C53 C58 8.4(6) no . . . .
C53 P3 C51 C52 -174.4(3) no . . . .
C51 P3 C59 C60 90.8(5) no . . . .
C51 P3 C59 C64 -82.9(5) no . . . .
C59 P3 C51 C52 77.7(4) no . . . .
C53 P3 C59 C60 -20.5(5) no . . . .
C53 P3 C59 C64 165.8(4) no . . . .
C59 P3 C53 C54 -68.1(5) no . . . .
C59 P3 C53 C58 114.8(5) no . . . .
Ni2 P4 C52 C51 -28.3(4) no . . . .
Ni2 P4 C65 C66 -178.9(3) no . . . .
Ni2 P4 C65 C70 -1.4(5) no . . . .
Ni2 P4 C71 C72 95.7(4) no . . . .
Ni2 P4 C71 C76 -84.3(4) no . . . .
C52 P4 C65 C66 -61.3(5) no . . . .
C52 P4 C65 C70 116.3(4) no . . . .
C65 P4 C52 C51 -155.9(3) no . . . .
C52 P4 C71 C72 -22.3(5) no . . . .
C52 P4 C71 C76 157.7(4) no . . . .
C71 P4 C52 C51 98.5(4) no . . . .
C65 P4 C71 C72 -128.0(4) no . . . .
C65 P4 C71 C76 52.0(4) no . . . .
C71 P4 C65 C66 45.5(4) no . . . .
C71 P4 C65 C70 -136.9(4) no . . . .
Ta1 C1 C2 Ta1 0.0 no . . . .
Ta1 C1 C2 Ni1 86.03(19) no . . . .
Ta1 C1 C2 C3 31.8(5) no . . . .
Ta1 C1 C5 C6 98.0(6) no . . . .
Ta1 C1 C5 C7 -141.3(5) no . . . .
Ta1 C1 C5 C8 -21.3(8) no . . . .
Ni1 C1 C2 Ta1 -86.03(19) no . . . .
Ni1 C1 C2 Ni1 0.00(2) no . . . .
Ni1 C1 C2 C3 -54.2(4) no . . . .
Ni1 C1 C5 C6 -114.3(4) no . . . .
Ni1 C1 C5 C7 6.4(7) no . . . .
Ni1 C1 C5 C8 126.4(4) no . . . .
C2 C1 C5 C6 -33.2(7) no . . . .
C2 C1 C5 C7 87.5(6) no . . . .
C2 C1 C5 C8 -152.5(5) no . . . .
C5 C1 C2 Ta1 151.2(6) no . . . .
C5 C1 C2 Ni1 -122.7(5) no . . . .
C5 C1 C2 C3 -176.9(4) no . . . .
Ta1 C2 C3 Ta1 -0.0 no . . . .
Ta1 C2 C3 Ni1 86.60(16) no . . . .
Ta1 C2 C3 C4 29.3(4) no . . . .
Ni1 C2 C3 Ta1 -86.60(16) no . . . .
Ni1 C2 C3 Ni1 -0.00(2) no . . . .
Ni1 C2 C3 C4 -57.3(4) no . . . .
C1 C2 C3 Ta1 -27.8(5) no . . . .
C1 C2 C3 Ni1 58.8(5) no . . . .
C1 C2 C3 C4 1.5(8) no . . . .
Ta1 C3 C4 Ta1 0.00(2) no . . . .
Ta1 C3 C4 Ni1 86.17(19) no . . . .
Ta1 C3 C4 C9 -152.2(5) no . . . .
Ni1 C3 C4 Ta1 -86.17(19) no . . . .
Ni1 C3 C4 Ni1 0.00(2) no . . . .
Ni1 C3 C4 C9 121.6(4) no . . . .
C2 C3 C4 Ta1 -32.6(5) no . . . .
C2 C3 C4 Ni1 53.6(5) no . . . .
C2 C3 C4 C9 175.2(4) no . . . .
Ta1 C4 C9 C10 -63.9(7) no . . . .
Ta1 C4 C9 C11 176.6(4) no . . . .
Ta1 C4 C9 C12 53.6(8) no . . . .
Ni1 C4 C9 C10 148.7(3) no . . . .
Ni1 C4 C9 C11 29.2(7) no . . . .
Ni1 C4 C9 C12 -93.8(5) no . . . .
C3 C4 C9 C10 67.0(6) no . . . .
C3 C4 C9 C11 -52.5(7) no . . . .
C3 C4 C9 C12 -175.5(5) no . . . .
P1 C13 C14 P2 52.5(5) no . . . .
P1 C15 C16 C17 -176.9(4) no . . . .
P1 C15 C20 C19 176.5(4) no . . . .
C16 C15 C20 C19 -1.4(9) no . . . .
C20 C15 C16 C17 1.1(8) no . . . .
C15 C16 C17 C18 -0.1(9) no . . . .
C16 C17 C18 C19 -0.7(10) no . . . .
C17 C18 C19 C20 0.4(11) no . . . .
C18 C19 C20 C15 0.6(10) no . . . .
P1 C21 C22 C23 -177.9(4) no . . . .
P1 C21 C26 C25 178.5(4) no . . . .
C22 C21 C26 C25 -0.2(8) no . . . .
C26 C21 C22 C23 0.9(8) no . . . .
C21 C22 C23 C24 -1.0(9) no . . . .
C22 C23 C24 C25 0.4(9) no . . . .
C23 C24 C25 C26 0.2(10) no . . . .
C24 C25 C26 C21 -0.3(10) no . . . .
P2 C27 C28 C29 -179.9(4) no . . . .
P2 C27 C32 C31 -177.5(4) no . . . .
C28 C27 C32 C31 -0.5(8) no . . . .
C32 C27 C28 C29 3.0(9) no . . . .
C27 C28 C29 C30 -3.7(10) no . . . .
C28 C29 C30 C31 1.7(10) no . . . .
C29 C30 C31 C32 0.8(10) no . . . .
C30 C31 C32 C27 -1.5(9) no . . . .
P2 C33 C34 C35 179.9(4) no . . . .
P2 C33 C38 C37 -177.5(4) no . . . .
C34 C33 C38 C37 -1.6(9) no . . . .
C38 C33 C34 C35 3.9(9) no . . . .
C33 C34 C35 C36 -3.8(10) no . . . .
C34 C35 C36 C37 1.0(11) no . . . .
C35 C36 C37 C38 1.4(11) no . . . .
C36 C37 C38 C33 -1.1(10) no . . . .
Ta2 C39 C40 Ta2 0.0 no . . . .
Ta2 C39 C40 Ni2 84.2(2) no . . . .
Ta2 C39 C40 C41 30.3(5) no . . . .
Ta2 C39 C43 C44 65.0(7) no . . . .
Ta2 C39 C43 C45 -174.1(4) no . . . .
Ta2 C39 C43 C46 -52.0(7) no . . . .
Ni2 C39 C40 Ta2 -84.2(2) no . . . .
Ni2 C39 C40 Ni2 0.00(2) no . . . .
Ni2 C39 C40 C41 -53.9(4) no . . . .
Ni2 C39 C43 C44 -145.8(4) no . . . .
Ni2 C39 C43 C45 -24.9(7) no . . . .
Ni2 C39 C43 C46 97.2(5) no . . . .
C40 C39 C43 C44 -65.3(6) no . . . .
C40 C39 C43 C45 55.6(7) no . . . .
C40 C39 C43 C46 177.7(4) no . . . .
C43 C39 C40 Ta2 151.1(6) no . . . .
C43 C39 C40 Ni2 -124.7(5) no . . . .
C43 C39 C40 C41 -178.7(4) no . . . .
Ta2 C40 C41 Ta2 -0.00(3) no . . . .
Ta2 C40 C41 Ni2 83.48(15) no . . . .
Ta2 C40 C41 C42 22.6(4) no . . . .
Ni2 C40 C41 Ta2 -83.48(16) no . . . .
Ni2 C40 C41 Ni2 0.00(2) no . . . .
Ni2 C40 C41 C42 -60.9(4) no . . . .
C39 C40 C41 Ta2 -26.0(5) no . . . .
C39 C40 C41 Ni2 57.5(5) no . . . .
C39 C40 C41 C42 -3.4(8) no . . . .
Ta2 C41 C42 Ta2 0.0 no . . . .
Ta2 C41 C42 Ni2 81.17(19) no . . . .
Ta2 C41 C42 C47 -152.1(5) no . . . .
Ni2 C41 C42 Ta2 -81.17(19) no . . . .
Ni2 C41 C42 Ni2 0.00(2) no . . . .
Ni2 C41 C42 C47 126.7(4) no . . . .
C40 C41 C42 Ta2 -25.7(6) no . . . .
C40 C41 C42 Ni2 55.5(5) no . . . .
C40 C41 C42 C47 -177.8(4) no . . . .
Ta2 C42 C47 C48 -79.4(7) no . . . .
Ta2 C42 C47 C49 159.9(5) no . . . .
Ta2 C42 C47 C50 39.9(8) no . . . .
Ni2 C42 C47 C48 128.1(4) no . . . .
Ni2 C42 C47 C49 7.4(7) no . . . .
Ni2 C42 C47 C50 -112.6(5) no . . . .
C41 C42 C47 C48 50.5(6) no . . . .
C41 C42 C47 C49 -70.2(6) no . . . .
C41 C42 C47 C50 169.9(4) no . . . .
P3 C51 C52 P4 50.1(5) no . . . .
P3 C53 C54 C55 -179.4(5) no . . . .
P3 C53 C58 C57 -179.2(5) no . . . .
C54 C53 C58 C57 3.8(11) no . . . .
C58 C53 C54 C55 -2.3(11) no . . . .
C53 C54 C55 C56 0.3(12) no . . . .
C54 C55 C56 C57 0.1(13) no . . . .
C55 C56 C57 C58 1.5(14) no . . . .
C56 C57 C58 C53 -3.4(13) no . . . .
P3 C59 C60 C61 -175.3(4) no . . . .
P3 C59 C64 C63 174.5(4) no . . . .
C60 C59 C64 C63 0.6(10) no . . . .
C64 C59 C60 C61 -1.4(10) no . . . .
C59 C60 C61 C62 2.3(12) no . . . .
C60 C61 C62 C63 -2.2(13) no . . . .
C61 C62 C63 C64 1.4(13) no . . . .
C62 C63 C64 C59 -0.6(12) no . . . .
P4 C65 C66 C67 178.1(4) no . . . .
P4 C65 C70 C69 -178.2(4) no . . . .
C66 C65 C70 C69 -0.6(8) no . . . .
C70 C65 C66 C67 0.6(8) no . . . .
C65 C66 C67 C68 -0.9(9) no . . . .
C66 C67 C68 C69 1.3(9) no . . . .
C67 C68 C69 C70 -1.3(9) no . . . .
C68 C69 C70 C65 0.9(9) no . . . .
P4 C71 C72 C73 178.4(4) no . . . .
P4 C71 C76 C75 -177.9(4) no . . . .
C72 C71 C76 C75 2.1(8) no . . . .
C76 C71 C72 C73 -1.6(8) no . . . .
C71 C72 C73 C74 -0.3(9) no . . . .
C72 C73 C74 C75 1.8(9) no . . . .
C73 C74 C75 C76 -1.4(9) no . . . .
C74 C75 C76 C71 -0.6(9) no . . . .
C78 C77 C79 C78 0.1(15) no . . 2_575 2_575
C79 C77 C78 C79 -0.1(15) no 2_575 . . .
C77 C78 C79 C77 0.1(14) no . . . 2_575
C81 C80 C85 C84 5(2) no . . . .
C85 C80 C81 C82 -4(2) no . . . .
C80 C81 C82 C83 4(3) no . . . .
C81 C82 C83 C84 -5(3) no . . . .
C82 C83 C84 C85 6(3) no . . . .
C83 C84 C85 C80 -6(2) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Ni1 C7 3.596(7) no . .
Cl2 C8 3.533(8) no . .
Cl3 C12 3.520(8) no . .
Cl3 C32 3.445(7) no . .
Cl3 C38 3.292(8) no . .
Cl6 C50 3.558(8) no . .
Cl6 C70 3.368(7) no . .
C2 C6 2.949(11) no . .
C2 C7 3.425(9) no . .
C2 C16 3.446(8) no . .
C3 C10 3.138(9) no . .
C3 C11 3.096(9) no . .
C11 C22 3.502(9) no . .
C13 C20 3.107(10) no . .
C13 C26 3.194(10) no . .
C14 C21 3.473(9) no . .
C14 C26 3.588(9) no . .
C14 C28 3.221(10) no . .
C14 C34 3.245(10) no . .
C15 C18 2.780(10) no . .
C15 C22 3.512(10) no . .
C16 C19 2.808(11) no . .
C16 C21 3.400(9) no . .
C16 C22 3.489(10) no . .
C17 C20 2.795(11) no . .
C21 C24 2.825(10) no . .
C22 C25 2.778(10) no . .
C23 C26 2.799(10) no . .
C27 C30 2.818(10) no . .
C27 C34 3.356(10) no . .
C28 C31 2.773(9) no . .
C29 C32 2.777(11) no . .
C32 C33 3.108(9) no . .
C32 C34 3.433(11) no . .
C33 C36 2.826(11) no . .
C34 C37 2.773(11) no . .
C35 C38 2.772(10) no . .
C40 C44 3.101(10) no . .
C40 C45 3.095(9) no . .
C40 C53 3.495(9) no . .
C40 C54 3.537(10) no . .
C41 C48 2.987(10) no . .
C41 C49 3.210(10) no . .
C41 C54 3.544(10) no . .
C46 C76 3.577(9) no . .
C49 C64 3.364(10) no . .
C51 C58 3.181(10) no . .
C51 C64 3.544(11) no . .
C52 C59 3.366(9) no . .
C52 C64 3.448(10) no . .
C52 C66 3.365(9) no . .
C52 C72 3.155(10) no . .
C53 C56 2.764(11) no . .
C53 C60 3.099(11) no . .
C54 C57 2.774(12) no . .
C54 C59 3.400(10) no . .
C54 C60 3.417(11) no . .
C55 C58 2.784(11) no . .
C59 C62 2.819(12) no . .
C60 C63 2.765(12) no . .
C61 C64 2.775(11) no . .
C65 C68 2.796(10) no . .
C65 C76 3.222(9) no . .
C66 C69 2.771(10) no . .
C66 C71 3.208(9) no . .
C66 C76 3.455(9) no . .
C67 C70 2.772(9) no . .
C71 C74 2.799(10) no . .
C72 C75 2.781(9) no . .
C73 C76 2.773(10) no . .
C77 C77 2.734(14) no . 2_575
C78 C78 2.744(13) no . 2_575
C79 C79 2.766(15) no . 2_575
C80 C83 2.68(3) no . .
C81 C84 2.65(3) no . .
C82 C85 2.66(3) no . .
Cl1 C22 3.567(7) no . 2_566
Cl3 C58 3.435(7) no . 2_566
Cl4 C55 3.515(9) no . 2_677
Cl5 C62 3.592(10) no . 1_655
C12 C60 3.577(10) no . 2_566
C18 C18 3.597(12) no . 2_576
C18 C68 3.591(10) no . .
C19 C68 3.472(10) no . .
C22 Cl1 3.567(7) no . 2_566
C55 Cl4 3.515(9) no . 2_677
C58 Cl3 3.435(7) no . 2_566
C60 C12 3.577(10) no . 2_566
C61 C77 3.492(14) no . 2_576
C62 Cl5 3.592(10) no . 1_455
C67 C68 3.584(10) no . 2_676
C68 C18 3.591(10) no . .
C68 C19 3.472(10) no . .
C68 C67 3.584(10) no . 2_676
C77 C61 3.492(14) no . 2_576
Ta1 H8B 3.4345 no . .
Ta1 H10A 3.5832 no . .
Ta1 H12A 3.5480 no . .
Ta1 H38 3.4446 no . .
Ta2 H44B 3.5287 no . .
Ta2 H46C 3.5491 no . .
Ta2 H50B 3.4892 no . .
Ni1 H7A 3.4099 no . .
Ni1 H7C 3.3450 no . .
Ni1 H11B 3.2327 no . .
Ni1 H13A 3.4508 no . .
Ni1 H14A 3.5941 no . .
Ni1 H22 3.5072 no . .
Ni1 H38 3.2826 no . .
Ni2 H45C 3.2961 no . .
Ni2 H49B 3.4506 no . .
Ni2 H49C 3.5479 no . .
Ni2 H51A 3.3942 no . .
Ni2 H64 3.3948 no . .
Ni2 H70 3.1804 no . .
Cl1 H10A 3.0793 no . .
Cl1 H10C 3.5088 no . .
Cl1 H3 3.4523 no . .
Cl2 H8A 3.4856 no . .
Cl2 H8B 2.8055 no . .
Cl3 H12A 3.0063 no . .
Cl3 H12B 3.2986 no . .
Cl3 H32 2.9829 no . .
Cl3 H38 2.7377 no . .
Cl4 H48C 3.0212 no . .
Cl4 H41 3.5800 no . .
Cl5 H44B 3.3506 no . .
Cl5 H46C 2.9779 no . .
Cl6 H50B 3.3139 no . .
Cl6 H50C 3.0586 no . .
Cl6 H70 3.0308 no . .
Cl6 H76 2.7800 no . .
P1 H7C 3.2374 no . .
P1 H14A 2.9089 no . .
P1 H14B 3.5971 no . .
P1 H16 2.8817 no . .
P1 H20 2.9374 no . .
P1 H22 2.8482 no . .
P1 H26 2.9730 no . .
P1 H2 3.3682 no . .
P2 H13A 2.9816 no . .
P2 H28 2.9198 no . .
P2 H32 2.9240 no . .
P2 H34 2.9130 no . .
P2 H38 2.9165 no . .
P3 H52A 2.9411 no . .
P3 H54 2.8273 no . .
P3 H58 2.9228 no . .
P3 H60 2.9520 no . .
P3 H64 2.8781 no . .
P3 H40 3.4265 no . .
P3 H41 3.3689 no . .
P4 H51A 3.0285 no . .
P4 H64 3.3527 no . .
P4 H66 2.9184 no . .
P4 H70 2.8846 no . .
P4 H72 2.9561 no . .
P4 H76 2.8667 no . .
C1 H6A 2.6775 no . .
C1 H6B 3.3531 no . .
C1 H6C 2.6949 no . .
C1 H7A 2.7349 no . .
C1 H7B 3.3910 no . .
C1 H7C 2.7480 no . .
C1 H8A 2.7301 no . .
C1 H8B 2.7322 no . .
C1 H8C 3.3832 no . .
C1 H38 2.9110 no . .
C1 H3 3.4176 no . .
C2 H6A 2.6633 no . .
C2 H6C 3.0566 no . .
C2 H7C 3.2143 no . .
C2 H16 3.0649 no . .
C3 H10A 3.3801 no . .
C3 H10C 2.8643 no . .
C3 H11B 3.3154 no . .
C3 H11C 2.8215 no . .
C3 H16 3.4382 no . .
C3 H22 3.0255 no . .
C4 H10A 2.6631 no . .
C4 H10B 3.3513 no . .
C4 H10C 2.6973 no . .
C4 H11A 3.3850 no . .
C4 H11B 2.7437 no . .
C4 H11C 2.7437 no . .
C4 H12A 2.6819 no . .
C4 H12B 2.7521 no . .
C4 H12C 3.3700 no . .
C4 H2 3.3726 no . .
C5 H38 3.1764 no . .
C5 H2 2.7638 no . .
C6 H7A 3.3517 no . .
C6 H7B 2.6915 no . .
C6 H7C 2.6913 no . .
C6 H8A 3.3328 no . .
C6 H8B 2.6631 no . .
C6 H8C 2.6632 no . .
C6 H2 2.6327 no . .
C7 H6A 2.7089 no . .
C7 H6B 2.6619 no . .
C7 H6C 3.3562 no . .
C7 H8A 2.6885 no . .
C7 H8B 3.3508 no . .
C7 H8C 2.6552 no . .
C7 H13A 3.4926 no . .
C7 H38 3.1772 no . .
C7 H2 3.4679 no . .
C8 H6A 3.3360 no . .
C8 H6B 2.6590 no . .
C8 H6C 2.6591 no . .
C8 H7A 2.6962 no . .
C8 H7B 2.6525 no . .
C8 H7C 3.3489 no . .
C8 H38 3.0649 no . .
C9 H3 2.7176 no . .
C10 H11A 2.6771 no . .
C10 H11B 3.3509 no . .
C10 H11C 2.6670 no . .
C10 H12A 2.6904 no . .
C10 H12B 3.3520 no . .
C10 H12C 2.6521 no . .
C10 H3 3.0033 no . .
C11 H10A 3.3454 no . .
C11 H10B 2.6789 no . .
C11 H10C 2.6789 no . .
C11 H12A 3.3506 no . .
C11 H12B 2.6911 no . .
C11 H12C 2.6910 no . .
C11 H22 3.2570 no . .
C11 H28 3.3654 no . .
C11 H3 2.9230 no . .
C12 H10A 2.6872 no . .
C12 H10B 2.6623 no . .
C12 H10C 3.3494 no . .
C12 H11A 2.6616 no . .
C12 H11B 2.7147 no . .
C12 H11C 3.3524 no . .
C13 H7C 3.5855 no . .
C13 H20 2.6126 no . .
C13 H26 2.7289 no . .
C14 H26 3.1322 no . .
C14 H28 2.9016 no . .
C14 H34 2.9097 no . .
C15 H7C 2.7743 no . .
C15 H13A 3.0238 no . .
C15 H13B 3.1289 no . .
C15 H17 3.2909 no . .
C15 H19 3.2833 no . .
C15 H22 3.4441 no . .
C15 H2 3.2049 no . .
C16 H6A 3.3206 no . .
C16 H7C 3.4355 no . .
C16 H18 3.2792 no . .
C16 H20 3.2939 no . .
C16 H22 3.1641 no . .
C16 H2 2.7445 no . .
C17 H6A 3.4474 no . .
C17 H19 3.2682 no . .
C17 H2 3.5882 no . .
C18 H16 3.2845 no . .
C18 H20 3.2488 no . .
C19 H7C 3.4442 no . .
C19 H17 3.2662 no . .
C20 H7C 2.7990 no . .
C20 H13A 2.8964 no . .
C20 H13B 3.0977 no . .
C20 H16 3.2970 no . .
C20 H18 3.2473 no . .
C21 H11B 3.5241 no . .
C21 H11C 3.5717 no . .
C21 H13B 2.9615 no . .
C21 H14A 3.1083 no . .
C21 H16 3.2308 no . .
C21 H23 3.3000 no . .
C21 H25 3.2832 no . .
C22 H11B 3.3391 no . .
C22 H11C 2.7842 no . .
C22 H16 2.9742 no . .
C22 H24 3.2814 no . .
C22 H26 3.2632 no . .
C22 H3 3.2850 no . .
C23 H11C 3.2598 no . .
C23 H25 3.2771 no . .
C24 H22 3.2740 no . .
C24 H26 3.2875 no . .
C25 H23 3.2810 no . .
C26 H13B 2.8203 no . .
C26 H14A 3.0061 no . .
C26 H22 3.2603 no . .
C26 H24 3.2911 no . .
C27 H11B 3.3640 no . .
C27 H12B 2.7568 no . .
C27 H14A 2.8713 no . .
C27 H14B 3.1592 no . .
C27 H29 3.2888 no . .
C27 H31 3.2852 no . .
C27 H34 3.1652 no . .
C28 H11B 2.8220 no . .
C28 H12B 2.8196 no . .
C28 H14A 2.7608 no . .
C28 H14B 3.5831 no . .
C28 H30 3.2685 no . .
C28 H32 3.2747 no . .
C29 H11B 3.5994 no . .
C29 H12B 3.1113 no . .
C29 H31 3.2470 no . .
C30 H12B 3.2622 no . .
C30 H28 3.2615 no . .
C30 H32 3.2667 no . .
C31 H12B 3.1592 no . .
C31 H29 3.2491 no . .
C32 H12B 2.9248 no . .
C32 H28 3.2748 no . .
C32 H30 3.2701 no . .
C32 H34 3.3961 no . .
C33 H7A 3.2114 no . .
C33 H13A 3.3598 no . .
C33 H14B 2.8408 no . .
C33 H32 2.6831 no . .
C33 H35 3.2870 no . .
C33 H37 3.2788 no . .
C34 H14B 2.7301 no . .
C34 H32 3.0592 no . .
C34 H36 3.2856 no . .
C34 H38 3.2631 no . .
C35 H37 3.2375 no . .
C36 H34 3.2755 no . .
C36 H38 3.2839 no . .
C37 H7A 3.3965 no . .
C37 H8A 3.2352 no . .
C37 H35 3.2397 no . .
C38 H7A 2.6991 no . .
C38 H8A 2.9641 no . .
C38 H32 3.1742 no . .
C38 H34 3.2630 no . .
C38 H36 3.2908 no . .
C39 H44A 3.3399 no . .
C39 H44B 2.6665 no . .
C39 H44C 2.6665 no . .
C39 H45A 3.3770 no . .
C39 H45B 2.7326 no . .
C39 H45C 2.7328 no . .
C39 H46A 3.3874 no . .
C39 H46B 2.7436 no . .
C39 H46C 2.7437 no . .
C39 H41 3.3893 no . .
C40 H44B 3.3730 no . .
C40 H44C 2.7892 no . .
C40 H45B 2.8023 no . .
C40 H45C 3.3350 no . .
C40 H54 3.3712 no . .
C41 H48B 2.6766 no . .
C41 H48C 3.1997 no . .
C41 H49B 3.5177 no . .
C41 H49C 2.9370 no . .
C41 H54 3.0015 no . .
C42 H48A 3.3472 no . .
C42 H48B 2.6885 no . .
C42 H48C 2.6884 no . .
C42 H49A 3.3797 no . .
C42 H49B 2.7394 no . .
C42 H49C 2.7394 no . .
C42 H50A 3.3408 no . .
C42 H50B 2.6816 no . .
C42 H50C 2.6816 no . .
C42 H70 3.0856 no . .
C42 H40 3.4045 no . .
C43 H40 2.7050 no . .
C44 H45A 2.7257 no . .
C44 H45B 2.7144 no . .
C44 H45C 3.3838 no . .
C44 H46A 2.7031 no . .
C44 H46B 3.3626 no . .
C44 H46C 2.6590 no . .
C44 H40 2.9631 no . .
C45 H44A 2.7107 no . .
C45 H44B 3.3799 no . .
C45 H44C 2.7389 no . .
C45 H46A 2.6750 no . .
C45 H46B 2.7308 no . .
C45 H46C 3.3659 no . .
C45 H51A 3.4247 no . .
C45 H40 2.9043 no . .
C46 H44A 2.6825 no . .
C46 H44B 2.6787 no . .
C46 H44C 3.3632 no . .
C46 H45A 2.6715 no . .
C46 H45B 3.3699 no . .
C46 H45C 2.7245 no . .
C47 H70 3.2301 no . .
C47 H41 2.6719 no . .
C48 H49A 2.6824 no . .
C48 H49B 3.3582 no . .
C48 H49C 2.7004 no . .
C48 H50A 2.6694 no . .
C48 H50B 2.6681 no . .
C48 H50C 3.3406 no . .
C48 H41 2.7547 no . .
C49 H48A 2.6694 no . .
C49 H48B 2.7082 no . .
C49 H48C 3.3599 no . .
C49 H50A 2.6463 no . .
C49 H50B 3.3424 no . .
C49 H50C 2.6805 no . .
C49 H64 3.0229 no . .
C49 H70 3.1017 no . .
C49 H41 3.0721 no . .
C50 H48A 2.6714 no . .
C50 H48B 3.3381 no . .
C50 H48C 2.6723 no . .
C50 H49A 2.6617 no . .
C50 H49B 2.6768 no . .
C50 H49C 3.3380 no . .
C50 H70 3.0856 no . .
C51 H45C 3.3713 no . .
C51 H58 2.7010 no . .
C51 H64 3.5442 no . .
C51 H72 3.0376 no . .
C52 H64 3.1147 no . .
C52 H66 3.1866 no . .
C52 H72 2.7194 no . .
C53 H45B 3.3387 no . .
C53 H51A 3.0877 no . .
C53 H51B 3.1742 no . .
C53 H55 3.2698 no . .
C53 H57 3.2701 no . .
C53 H60 2.6319 no . .
C53 H40 3.0957 no . .
C53 H41 3.5413 no . .
C54 H56 3.2351 no . .
C54 H58 3.2532 no . .
C54 H60 2.9312 no . .
C54 H40 3.0276 no . .
C54 H41 3.0019 no . .
C55 H57 3.2731 no . .
C56 H54 3.2335 no . .
C56 H58 3.2628 no . .
C57 H55 3.2773 no . .
C58 H45B 3.1524 no . .
C58 H51A 2.9789 no . .
C58 H51B 3.2084 no . .
C58 H54 3.2528 no . .
C58 H56 3.2574 no . .
C58 H60 3.2519 no . .
C59 H49B 3.5659 no . .
C59 H49C 3.2186 no . .
C59 H51B 2.8591 no . .
C59 H52A 2.9990 no . .
C59 H54 3.2195 no . .
C59 H61 3.3196 no . .
C59 H63 3.2624 no . .
C60 H51B 3.3293 no . .
C60 H54 3.3873 no . .
C60 H62 3.2939 no . .
C60 H64 3.2512 no . .
C61 H63 3.2252 no . .
C62 H60 3.2873 no . .
C62 H64 3.2585 no . .
C63 H49B 3.5451 no . .
C63 H61 3.2256 no . .
C64 H49B 2.8383 no . .
C64 H49C 3.0167 no . .
C64 H52A 2.7817 no . .
C64 H60 3.2468 no . .
C64 H62 3.2711 no . .
C65 H52A 2.8240 no . .
C65 H52B 3.2126 no . .
C65 H64 3.3479 no . .
C65 H67 3.2722 no . .
C65 H69 3.2753 no . .
C65 H76 2.9442 no . .
C66 H52A 3.2638 no . .
C66 H52B 3.3197 no . .
C66 H68 3.2683 no . .
C66 H70 3.2685 no . .
C66 H76 3.3435 no . .
C67 H69 3.2371 no . .
C68 H66 3.2654 no . .
C68 H70 3.2621 no . .
C69 H50C 3.4028 no . .
C69 H67 3.2360 no . .
C70 H49B 3.0691 no . .
C70 H50C 3.0323 no . .
C70 H64 3.1585 no . .
C70 H66 3.2680 no . .
C70 H68 3.2667 no . .
C71 H45C 3.3306 no . .
C71 H46B 2.7379 no . .
C71 H51A 3.5208 no . .
C71 H52B 2.8040 no . .
C71 H66 2.8853 no . .
C71 H73 3.2769 no . .
C71 H75 3.2859 no . .
C72 H45C 3.1092 no . .
C72 H46B 2.9839 no . .
C72 H51A 3.2222 no . .
C72 H52B 2.7176 no . .
C72 H66 3.5111 no . .
C72 H74 3.2699 no . .
C72 H76 3.2594 no . .
C73 H46B 3.1896 no . .
C73 H75 3.2611 no . .
C74 H46B 3.1646 no . .
C74 H72 3.2668 no . .
C74 H76 3.2542 no . .
C75 H46B 2.8992 no . .
C75 H73 3.2607 no . .
C76 H46B 2.6607 no . .
C76 H66 3.2661 no . .
C76 H72 3.2629 no . .
C76 H74 3.2565 no . .
C77 H78 3.2378 no . 2_575
C77 H79 3.2398 no . .
C78 H77 3.2372 no . 2_575
C78 H79 3.2373 no . 2_575
C79 H77 3.2371 no . .
C79 H78 3.2353 no . 2_575
C80 H82 3.2473 no . .
C80 H84 3.1818 no . .
C81 H83 3.0657 no . .
C81 H85 3.2285 no . .
C82 H80 3.2497 no . .
C82 H84 3.0745 no . .
C83 H81 3.0603 no . .
C83 H85 3.1954 no . .
C84 H80 3.1974 no . .
C84 H82 3.0841 no . .
C85 H81 3.2150 no . .
C85 H83 3.1915 no . .
H6A H7A 3.5962 no . .
H6A H7B 3.0044 no . .
H6A H7C 2.5276 no . .
H6A H8B 3.5615 no . .
H6A H8C 3.5616 no . .
H6A H16 3.4871 no . .
H6A H2 2.0743 no . .
H6B H7A 3.5609 no . .
H6B H7B 2.4773 no . .
H6B H7C 2.9350 no . .
H6B H8A 3.5554 no . .
H6B H8B 2.9408 no . .
H6B H8C 2.4673 no . .
H6B H2 3.5403 no . .
H6C H7B 3.5761 no . .
H6C H7C 3.5982 no . .
H6C H8A 3.5556 no . .
H6C H8B 2.4673 no . .
H6C H8C 2.9410 no . .
H6C H2 2.8069 no . .
H7A H8A 2.5200 no . .
H7A H8B 3.5975 no . .
H7A H8C 2.9578 no . .
H7A H13A 3.0883 no . .
H7A H38 2.4238 no . .
H7B H8A 2.9424 no . .
H7B H8B 3.5485 no . .
H7B H8C 2.4375 no . .
H7C H8A 3.5922 no . .
H7C H8C 3.5462 no . .
H7C H13A 2.9881 no . .
H7C H20 2.9569 no . .
H7C H2 3.0916 no . .
H8A H37 2.8272 no . .
H8A H38 2.2726 no . .
H10A H11A 3.5712 no . .
H10A H11C 3.5635 no . .
H10A H12A 2.5117 no . .
H10A H12B 3.5921 no . .
H10A H12C 2.9399 no . .
H10A H3 3.4249 no . .
H10B H11A 2.4891 no . .
H10B H11B 3.5799 no . .
H10B H11C 2.9472 no . .
H10B H12A 2.9593 no . .
H10B H12B 3.5553 no . .
H10B H12C 2.4443 no . .
H10C H11A 2.9619 no . .
H10C H11B 3.5752 no . .
H10C H11C 2.4782 no . .
H10C H12A 3.5892 no . .
H10C H12C 3.5482 no . .
H10C H3 2.4742 no . .
H11A H12A 3.5613 no . .
H11A H12B 2.9332 no . .
H11A H12C 2.4775 no . .
H11B H12B 2.5346 no . .
H11B H12C 3.0117 no . .
H11B H22 3.2890 no . .
H11B H28 2.4153 no . .
H11B H3 3.3040 no . .
H11C H12B 3.5975 no . .
H11C H12C 3.5721 no . .
H11C H22 2.4317 no . .
H11C H23 3.2906 no . .
H11C H3 2.3771 no . .
H12B H28 3.2545 no . .
H12B H32 3.4357 no . .
H13A H14A 2.8799 no . .
H13A H14B 2.3543 no . .
H13A H20 2.2761 no . .
H13B H14A 2.3484 no . .
H13B H14B 2.4295 no . .
H13B H20 2.5056 no . .
H13B H26 2.1550 no . .
H14A H26 2.6106 no . .
H14A H28 2.2240 no . .
H14A H34 3.5204 no . .
H14B H28 3.4125 no . .
H14B H34 2.2200 no . .
H16 H17 2.3736 no . .
H16 H22 2.4574 no . .
H16 H2 2.3904 no . .
H16 H3 3.1180 no . .
H17 H18 2.3359 no . .
H18 H19 2.3112 no . .
H19 H20 2.3437 no . .
H22 H23 2.3450 no . .
H22 H3 2.4178 no . .
H23 H24 2.3566 no . .
H24 H25 2.3568 no . .
H25 H26 2.3399 no . .
H28 H29 2.3358 no . .
H29 H30 2.3284 no . .
H30 H31 2.3393 no . .
H31 H32 2.3249 no . .
H32 H34 3.2667 no . .
H32 H38 3.4726 no . .
H34 H35 2.3499 no . .
H35 H36 2.3242 no . .
H36 H37 2.3477 no . .
H37 H38 2.3394 no . .
H44A H45A 2.5345 no . .
H44A H45B 2.9754 no . .
H44A H46A 2.5100 no . .
H44A H46B 3.5911 no . .
H44A H46C 2.9253 no . .
H44B H46A 2.9842 no . .
H44B H46B 3.5678 no . .
H44B H46C 2.4589 no . .
H44B H40 3.4239 no . .
H44C H45A 3.0339 no . .
H44C H45B 2.5526 no . .
H44C H46A 3.5984 no . .
H44C H46C 3.5628 no . .
H44C H40 2.4067 no . .
H45A H46A 2.4561 no . .
H45A H46B 2.9823 no . .
H45A H46C 3.5580 no . .
H45B H46A 3.5653 no . .
H45B H51A 3.4353 no . .
H45B H58 3.1348 no . .
H45B H40 2.3462 no . .
H45C H46A 2.9776 no . .
H45C H46B 2.5727 no . .
H45C H51A 2.5919 no . .
H45C H58 3.3741 no . .
H45C H72 2.9170 no . .
H45C H40 3.3094 no . .
H46B H72 3.5470 no . .
H46B H75 3.4267 no . .
H46B H76 3.0764 no . .
H48A H49A 2.4716 no . .
H48A H49B 3.5649 no . .
H48A H49C 2.9546 no . .
H48A H50A 2.4801 no . .
H48A H50B 2.9499 no . .
H48A H50C 3.5686 no . .
H48A H41 3.5963 no . .
H48B H49A 2.9849 no . .
H48B H49C 2.5325 no . .
H48B H50A 3.5643 no . .
H48B H50B 3.5639 no . .
H48B H41 2.1673 no . .
H48C H49A 3.5713 no . .
H48C H50A 2.9532 no . .
H48C H50B 2.4799 no . .
H48C H50C 3.5688 no . .
H48C H41 3.1321 no . .
H49A H50A 2.4464 no . .
H49A H50B 3.5541 no . .
H49A H50C 2.9592 no . .
H49A H64 3.5940 no . .
H49B H50A 2.9315 no . .
H49B H50B 3.5818 no . .
H49B H50C 2.4994 no . .
H49B H63 3.5644 no . .
H49B H64 2.2925 no . .
H49B H70 2.2940 no . .
H49B H41 3.5669 no . .
H49C H50A 3.5429 no . .
H49C H50C 3.5762 no . .
H49C H54 3.3506 no . .
H49C H64 2.9200 no . .
H49C H41 2.5702 no . .
H50C H69 3.0145 no . .
H50C H70 2.2686 no . .
H51A H52A 2.8927 no . .
H51A H52B 2.3612 no . .
H51A H58 2.3235 no . .
H51A H72 2.4786 no . .
H51B H52A 2.3535 no . .
H51B H52B 2.4608 no . .
H51B H58 2.6816 no . .
H51B H60 3.3456 no . .
H52A H64 2.4739 no . .
H52A H66 3.2460 no . .
H52B H66 2.8719 no . .
H52B H72 2.2168 no . .
H54 H55 2.3406 no . .
H54 H60 3.1277 no . .
H54 H40 3.0451 no . .
H54 H41 2.3054 no . .
H55 H56 2.3163 no . .
H56 H57 2.3531 no . .
H57 H58 2.3459 no . .
H60 H61 2.3820 no . .
H61 H62 2.3380 no . .
H62 H63 2.2974 no . .
H63 H64 2.3463 no . .
H64 H70 2.9122 no . .
H66 H67 2.3394 no . .
H66 H76 3.4137 no . .
H67 H68 2.3289 no . .
H68 H69 2.3179 no . .
H69 H70 2.3450 no . .
H72 H73 2.3447 no . .
H73 H74 2.3374 no . .
H74 H75 2.3363 no . .
H75 H76 2.3304 no . .
H77 H78 2.3003 no . .
H77 H79 2.3271 no . 2_575
H78 H79 2.3444 no . .
H80 H81 2.4507 no . .
H80 H85 2.2865 no . .
H81 H82 2.2614 no . .
H82 H83 2.0972 no . .
H83 H84 2.2938 no . .
H84 H85 2.3244 no . .
H2 H3 2.3973 no . .
H40 H41 2.3601 no . .
Ta1 H51B 3.5730 no . 2_566
Cl1 H10C 3.1103 no . 2_566
Cl1 H11C 3.2052 no . 2_566
Cl1 H22 2.8264 no . 2_566
Cl1 H23 3.1708 no . 2_566
Cl1 H52B 3.4031 no . 2_566
Cl1 H3 2.7754 no . 2_566
Cl2 H51A 2.9978 no . 2_566
Cl2 H51B 3.5178 no . 2_566
Cl2 H52B 3.5333 no . 2_566
Cl2 H72 2.8220 no . 2_566
Cl2 H82 2.7143 no . 1_455
Cl3 H51A 3.5257 no . 2_566
Cl3 H51B 3.0690 no . 2_566
Cl3 H58 2.7321 no . 2_566
Cl3 H81 3.0744 no . 1_455
Cl4 H48B 3.2563 no . 2_677
Cl4 H54 3.1353 no . 2_677
Cl4 H55 2.9293 no . 2_677
Cl4 H78 2.9689 no . 2_676
Cl4 H41 3.0909 no . 2_677
Cl5 H13A 3.2714 no . 2_676
Cl5 H13B 3.1913 no . 2_676
Cl5 H20 3.5695 no . 2_676
Cl5 H62 2.8369 no . 1_655
Cl5 H77 2.8849 no . 2_676
Cl5 H78 3.2218 no . 2_676
Cl6 H13B 2.8759 no . 2_676
Cl6 H20 3.4857 no . 2_676
Cl6 H26 3.1543 no . 2_676
Cl6 H67 3.1230 no . 2_676
Cl6 H68 3.5620 no . 2_676
C2 H10C 3.1415 no . 2_566
C3 H10C 3.3050 no . 2_566
C6 H18 3.4314 no . 2_576
C6 H19 3.4724 no . 2_576
C6 H75 2.9676 no . 1_455
C7 H18 3.3469 no . 2_576
C7 H63 3.2352 no . 2_576
C8 H25 3.2401 no . 1_455
C8 H49A 3.5949 no . 2_576
C8 H50A 3.3004 no . 2_576
C8 H69 3.4212 no . 2_576
C10 H2 3.2838 no . 2_566
C11 H74 3.2327 no . 2_666
C12 H51B 3.5379 no . 2_566
C12 H60 3.4921 no . 2_566
C12 H61 3.5941 no . 2_566
C14 H55 3.4388 no . 1_554
C14 H56 3.3150 no . 1_554
C15 H67 3.2635 no . .
C17 H52A 3.3601 no . .
C17 H63 3.3129 no . .
C18 H6B 3.3685 no . 2_576
C18 H18 3.3899 no . 2_576
C18 H19 3.5013 no . 2_576
C18 H63 3.3626 no . .
C19 H6B 3.4354 no . 2_576
C19 H18 3.2603 no . 2_576
C19 H68 3.2794 no . .
C20 H67 3.2729 no . .
C21 H66 3.5279 no . .
C21 H67 3.3402 no . .
C22 H66 3.2277 no . .
C23 H66 3.0736 no . .
C23 H73 3.3341 no . 2_666
C24 H66 3.2435 no . .
C24 H73 3.4222 no . 2_666
C25 H8B 3.5542 no . 1_655
C25 H50C 3.3295 no . 2_676
C25 H66 3.5345 no . .
C25 H67 3.5509 no . .
C25 H83 3.2948 no . .
C26 H50B 3.3974 no . 2_676
C26 H50C 3.4934 no . 2_676
C26 H67 3.1022 no . .
C26 H83 3.4860 no . .
C27 H56 2.9752 no . 1_554
C28 H56 2.8868 no . 1_554
C28 H84 3.3185 no . .
C29 H44A 3.2262 no . 2_666
C29 H45A 3.5772 no . 2_666
C29 H46A 3.3681 no . 2_666
C29 H56 3.2386 no . 1_554
C29 H80 3.5952 no . 2_665
C29 H84 3.5612 no . .
C30 H44A 3.1742 no . 2_666
C30 H57 3.4103 no . 1_554
C30 H80 3.5720 no . 2_665
C31 H31 3.1902 no . 2_565
C31 H32 3.3095 no . 2_565
C32 H31 3.0655 no . 2_565
C32 H56 3.4394 no . 1_554
C34 H31 3.3447 no . 2_565
C34 H55 3.3888 no . 1_554
C34 H56 3.5445 no . 1_554
C35 H30 3.1320 no . 2_565
C35 H31 3.4041 no . 2_565
C36 H30 3.0178 no . 2_565
C36 H44A 3.5992 no . 1_454
C36 H48A 3.3612 no . 2_576
C36 H49A 3.4377 no . 2_576
C37 H48A 3.1977 no . 2_576
C37 H49A 2.8950 no . 2_576
C37 H81 3.4086 no . 1_455
C44 H29 3.5607 no . 2_666
C44 H30 3.4887 no . 2_666
C44 H36 3.0940 no . 1_656
C45 H29 3.5371 no . 2_666
C45 H85 3.5862 no . 1_556
C48 H36 3.5556 no . 2_576
C48 H37 3.3995 no . 2_576
C48 H44C 3.2312 no . 2_677
C49 H37 3.3859 no . 2_576
C49 H79 3.5061 no . 1_556
C50 H8C 3.3617 no . 2_576
C50 H25 3.0141 no . 2_676
C50 H26 3.2010 no . 2_676
C51 H12A 3.5245 no . 2_566
C55 H14B 3.1923 no . 1_556
C55 H34 2.7545 no . 1_556
C55 H84 3.5086 no . 1_556
C56 H14B 3.3515 no . 1_556
C56 H34 2.8544 no . 1_556
C56 H84 2.8962 no . 1_556
C56 H85 3.4377 no . 1_556
C57 H81 3.1928 no . 2_666
C57 H85 3.3611 no . 1_556
C58 H81 3.2901 no . 2_666
C59 H79 3.4717 no . 1_556
C60 H12A 3.0596 no . 2_566
C60 H12C 3.2589 no . 2_566
C60 H79 3.2811 no . 1_556
C61 H12A 3.4447 no . 2_566
C61 H12C 2.9445 no . 2_566
C61 H77 3.0166 no . 2_576
C61 H79 3.4034 no . 1_556
C62 H12C 3.5903 no . 2_566
C62 H77 3.0370 no . 2_576
C63 H7B 3.3424 no . 2_576
C63 H17 2.9120 no . .
C63 H18 3.5742 no . .
C64 H17 3.0980 no . .
C68 H76 3.2455 no . 2_676
C69 H6B 3.3169 no . 2_576
C69 H8C 3.3670 no . 2_576
C69 H67 3.5351 no . 2_676
C72 H23 3.4314 no . .
C73 H11A 3.4680 no . 2_666
C73 H23 3.5338 no . .
C73 H24 3.4564 no . .
C74 H6C 3.1696 no . 1_655
C74 H11A 3.0004 no . 2_666
C74 H24 3.4006 no . .
C75 H6B 3.5474 no . 1_655
C75 H6C 3.0371 no . 1_655
C75 H68 3.2954 no . 2_676
C76 H68 2.9717 no . 2_676
C77 H35 3.3482 no . .
C77 H35 3.5536 no . 2_575
C77 H61 3.3855 no . 2_576
C78 H35 3.3791 no . .
C78 H35 3.5281 no . 2_575
C79 H35 3.4866 no . .
C79 H35 3.4307 no . 2_575
C79 H36 3.5898 no . 2_575
C79 H49C 3.5701 no . 1_554
C80 H37 3.3200 no . 1_655
C80 H48A 3.5398 no . 2_676
C80 H57 3.4743 no . 2_666
C81 H37 3.0357 no . 1_655
C81 H57 3.2221 no . 2_666
C81 H58 3.4647 no . 2_666
C82 H37 3.5629 no . 1_655
C82 H45A 3.4981 no . 2_666
C82 H50A 3.3733 no . 2_676
C83 H28 3.4735 no . .
C83 H29 3.5839 no . .
C83 H45A 3.5684 no . 2_666
C83 H50A 3.2124 no . 2_676
C83 H50B 3.5397 no . 2_676
C84 H28 3.4840 no . .
C84 H29 3.4755 no . .
C84 H50A 3.5372 no . 2_676
C84 H50B 3.4860 no . 2_676
C84 H56 3.2834 no . 1_554
C85 H48A 3.4485 no . 2_676
H6A H10B 3.4718 no . 2_566
H6A H18 3.2896 no . 2_576
H6A H19 3.1464 no . 2_576
H6A H75 3.2004 no . 1_455
H6B C18 3.3685 no . 2_576
H6B C19 3.4354 no . 2_576
H6B C69 3.3169 no . 2_576
H6B C75 3.5474 no . 1_455
H6B H18 2.7928 no . 2_576
H6B H19 2.9342 no . 2_576
H6B H68 3.3299 no . 2_576
H6B H69 2.7819 no . 2_576
H6B H75 2.7859 no . 1_455
H6C C74 3.1696 no . 1_455
H6C C75 3.0371 no . 1_455
H6C H74 2.7209 no . 1_455
H6C H75 2.4651 no . 1_455
H7A H49A 3.2944 no . 2_576
H7A H63 3.4510 no . 2_576
H7B C63 3.3424 no . 2_576
H7B H18 2.7354 no . 2_576
H7B H49A 3.3467 no . 2_576
H7B H49B 3.2480 no . 2_576
H7B H63 2.5684 no . 2_576
H7C H18 3.1531 no . 2_576
H7C H63 3.2236 no . 2_576
H8A H25 3.5585 no . 1_455
H8A H49A 3.1169 no . 2_576
H8A H50A 2.9356 no . 2_576
H8A H82 3.3071 no . 1_455
H8B C25 3.5542 no . 1_455
H8B H24 3.1119 no . 1_455
H8B H25 2.8403 no . 1_455
H8B H82 3.3998 no . 1_455
H8C C50 3.3617 no . 2_576
H8C C69 3.3670 no . 2_576
H8C H25 2.8583 no . 1_455
H8C H49A 3.1989 no . 2_576
H8C H49B 3.2445 no . 2_576
H8C H50A 2.8870 no . 2_576
H8C H50C 2.9694 no . 2_576
H8C H69 2.5497 no . 2_576
H10A H16 3.1709 no . 2_566
H10A H17 3.4747 no . 2_566
H10A H51B 3.3560 no . 2_566
H10A H52A 3.5405 no . 2_566
H10A H2 3.3140 no . 2_566
H10A H3 3.5634 no . 2_566
H10B H6A 3.4718 no . 2_566
H10B H74 3.3136 no . 2_666
H10B H75 3.5870 no . 2_666
H10B H2 3.3027 no . 2_566
H10C Cl1 3.1103 no . 2_566
H10C C2 3.1415 no . 2_566
H10C C3 3.3050 no . 2_566
H10C H74 3.5694 no . 2_666
H10C H2 2.7224 no . 2_566
H10C H3 3.0098 no . 2_566
H11A C73 3.4680 no . 2_666
H11A C74 3.0004 no . 2_666
H11A H46A 3.0650 no . 2_666
H11A H46B 3.5336 no . 2_666
H11A H73 3.4595 no . 2_666
H11A H74 2.6454 no . 2_666
H11C Cl1 3.2052 no . 2_566
H11C H74 2.9423 no . 2_666
H12A C51 3.5245 no . 2_566
H12A C60 3.0596 no . 2_566
H12A C61 3.4447 no . 2_566
H12A H51B 2.5655 no . 2_566
H12A H60 2.9769 no . 2_566
H12C C60 3.2589 no . 2_566
H12C C61 2.9445 no . 2_566
H12C C62 3.5903 no . 2_566
H12C H46A 3.1976 no . 2_666
H12C H46C 3.5901 no . 2_666
H12C H60 3.3359 no . 2_566
H12C H61 2.8383 no . 2_566
H13A Cl5 3.2714 no . 2_676
H13B Cl5 3.1913 no . 2_676
H13B Cl6 2.8759 no . 2_676
H14A H56 3.1260 no . 1_554
H14A H83 3.4551 no . .
H14A H84 3.0736 no . .
H14B C55 3.1923 no . 1_554
H14B C56 3.3515 no . 1_554
H14B H55 2.5021 no . 1_554
H14B H56 2.8169 no . 1_554
H16 H10A 3.1709 no . 2_566
H16 H52A 3.3801 no . .
H17 C63 2.9120 no . .
H17 C64 3.0980 no . .
H17 H10A 3.4747 no . 2_566
H17 H52A 2.7925 no . .
H17 H63 2.6611 no . .
H17 H64 2.9838 no . .
H18 C6 3.4314 no . 2_576
H18 C7 3.3469 no . 2_576
H18 C18 3.3899 no . 2_576
H18 C19 3.2603 no . 2_576
H18 C63 3.5742 no . .
H18 H6A 3.2896 no . 2_576
H18 H6B 2.7928 no . 2_576
H18 H7B 2.7354 no . 2_576
H18 H7C 3.1531 no . 2_576
H18 H18 3.4424 no . 2_576
H18 H19 3.2346 no . 2_576
H18 H63 2.7490 no . .
H19 C6 3.4724 no . 2_576
H19 C18 3.5013 no . 2_576
H19 H6A 3.1464 no . 2_576
H19 H6B 2.9342 no . 2_576
H19 H18 3.2346 no . 2_576
H19 H63 3.5751 no . 2_576
H19 H68 3.2412 no . .
H19 H75 3.2647 no . 2_676
H20 Cl5 3.5695 no . 2_676
H20 Cl6 3.4857 no . 2_676
H20 H62 3.3025 no . 2_576
H20 H67 3.4978 no . .
H22 Cl1 2.8264 no . 2_566
H23 Cl1 3.1708 no . 2_566
H23 C72 3.4314 no . .
H23 C73 3.5338 no . .
H23 H52B 3.3588 no . .
H23 H66 3.4082 no . .
H23 H72 3.3413 no . .
H23 H73 3.5210 no . .
H23 H73 3.0663 no . 2_666
H24 C73 3.4564 no . .
H24 C74 3.4006 no . .
H24 H8B 3.1119 no . 1_655
H24 H73 3.2216 no . 2_666
H24 H74 3.5352 no . .
H25 C8 3.2401 no . 1_655
H25 C50 3.0141 no . 2_676
H25 H8A 3.5585 no . 1_655
H25 H8B 2.8403 no . 1_655
H25 H8C 2.8583 no . 1_655
H25 H50A 2.8015 no . 2_676
H25 H50B 3.1212 no . 2_676
H25 H50C 2.6283 no . 2_676
H25 H69 3.1103 no . 2_676
H25 H83 3.1871 no . .
H26 Cl6 3.1543 no . 2_676
H26 C50 3.2010 no . 2_676
H26 H50A 3.5442 no . 2_676
H26 H50B 2.6566 no . 2_676
H26 H50C 2.9601 no . 2_676
H26 H67 3.1790 no . .
H26 H83 3.5142 no . .
H28 C83 3.4735 no . .
H28 C84 3.4840 no . .
H28 H56 3.1763 no . 1_554
H28 H83 2.8984 no . .
H28 H84 2.9873 no . .
H29 C44 3.5607 no . 2_666
H29 C45 3.5371 no . 2_666
H29 C83 3.5839 no . .
H29 C84 3.4755 no . .
H29 H44A 2.6778 no . 2_666
H29 H45A 2.6491 no . 2_666
H29 H46A 2.8804 no . 2_666
H29 H80 3.1305 no . 2_665
H29 H83 3.4828 no . .
H29 H84 3.3815 no . .
H30 C35 3.1320 no . 2_565
H30 C36 3.0178 no . 2_565
H30 C44 3.4887 no . 2_666
H30 H35 3.2202 no . 2_565
H30 H36 3.0235 no . 2_565
H30 H44A 2.5704 no . 2_666
H30 H57 3.5564 no . 1_554
H30 H80 3.1089 no . 2_665
H31 C31 3.1902 no . 2_565
H31 C32 3.0655 no . 2_565
H31 C34 3.3447 no . 2_565
H31 C35 3.4041 no . 2_565
H31 H31 2.9916 no . 2_565
H31 H32 2.7463 no . 2_565
H31 H34 3.3086 no . 2_565
H31 H35 3.4548 no . 2_565
H32 C31 3.3095 no . 2_565
H32 H31 2.7463 no . 2_565
H32 H57 3.4294 no . 2_566
H34 C55 2.7545 no . 1_554
H34 C56 2.8544 no . 1_554
H34 H31 3.3086 no . 2_565
H34 H55 2.5064 no . 1_554
H34 H56 2.6775 no . 1_554
H35 C77 3.3482 no . .
H35 C77 3.5536 no . 2_575
H35 C78 3.3791 no . .
H35 C78 3.5281 no . 2_575
H35 C79 3.4866 no . .
H35 C79 3.4307 no . 2_575
H35 H30 3.2202 no . 2_565
H35 H31 3.4548 no . 2_565
H35 H60 3.4325 no . 1_554
H35 H61 3.5206 no . 1_554
H36 C44 3.0940 no . 1_454
H36 C48 3.5556 no . 2_576
H36 C79 3.5898 no . 2_575
H36 H30 3.0235 no . 2_565
H36 H44A 2.9019 no . 1_454
H36 H44B 2.8088 no . 1_454
H36 H44C 3.0476 no . 1_454
H36 H48A 2.8531 no . 2_576
H36 H48B 3.3805 no . 2_576
H36 H49A 3.4588 no . 2_576
H36 H79 3.5419 no . 2_575
H37 C48 3.3995 no . 2_576
H37 C49 3.3859 no . 2_576
H37 C80 3.3200 no . 1_455
H37 C81 3.0357 no . 1_455
H37 C82 3.5629 no . 1_455
H37 H48A 2.5052 no . 2_576
H37 H49A 2.4937 no . 2_576
H37 H50A 3.0534 no . 2_576
H37 H80 3.4396 no . 1_455
H37 H81 3.0187 no . 1_455
H38 H81 3.4670 no . 1_455
H44A C29 3.2262 no . 2_666
H44A C30 3.1742 no . 2_666
H44A C36 3.5992 no . 1_656
H44A H29 2.6778 no . 2_666
H44A H30 2.5704 no . 2_666
H44A H36 2.9019 no . 1_656
H44A H80 3.0068 no . 1_556
H44B H36 2.8088 no . 1_656
H44B H61 3.4704 no . 1_655
H44B H78 3.4632 no . 2_676
H44C C48 3.2312 no . 2_677
H44C H36 3.0476 no . 1_656
H44C H48A 2.9108 no . 2_677
H44C H48B 3.0273 no . 2_677
H44C H48C 3.2156 no . 2_677
H44C H80 3.3353 no . 1_556
H44C H85 3.2276 no . 1_556
H45A C29 3.5772 no . 2_666
H45A C82 3.4981 no . 2_666
H45A C83 3.5684 no . 2_666
H45A H29 2.6491 no . 2_666
H45A H85 3.5241 no . 1_556
H45B H85 2.8240 no . 1_556
H46A C29 3.3681 no . 2_666
H46A H11A 3.0650 no . 2_666
H46A H12C 3.1976 no . 2_666
H46A H29 2.8804 no . 2_666
H46A H61 3.5952 no . 1_655
H46B H11A 3.5336 no . 2_666
H46C H12C 3.5901 no . 2_666
H46C H61 2.9409 no . 1_655
H46C H62 3.2854 no . 1_655
H48A C36 3.3612 no . 2_576
H48A C37 3.1977 no . 2_576
H48A C80 3.5398 no . 2_676
H48A C85 3.4485 no . 2_676
H48A H36 2.8531 no . 2_576
H48A H37 2.5052 no . 2_576
H48A H44C 2.9108 no . 2_677
H48B Cl4 3.2563 no . 2_677
H48B H36 3.3805 no . 2_576
H48B H44C 3.0273 no . 2_677
H48C H44C 3.2156 no . 2_677
H48C H84 3.5652 no . 2_676
H48C H40 3.3058 no . 2_677
H49A C8 3.5949 no . 2_576
H49A C36 3.4377 no . 2_576
H49A C37 2.8950 no . 2_576
H49A H7A 3.2944 no . 2_576
H49A H7B 3.3467 no . 2_576
H49A H8A 3.1169 no . 2_576
H49A H8C 3.1989 no . 2_576
H49A H36 3.4588 no . 2_576
H49A H37 2.4937 no . 2_576
H49A H79 3.5417 no . 1_556
H49B H7B 3.2480 no . 2_576
H49B H8C 3.2445 no . 2_576
H49C C79 3.5701 no . 1_556
H49C H79 2.6587 no . 1_556
H50A C8 3.3004 no . 2_576
H50A C82 3.3733 no . 2_676
H50A C83 3.2124 no . 2_676
H50A C84 3.5372 no . 2_676
H50A H8A 2.9356 no . 2_576
H50A H8C 2.8870 no . 2_576
H50A H25 2.8015 no . 2_676
H50A H26 3.5442 no . 2_676
H50A H37 3.0534 no . 2_576
H50A H82 3.5576 no . 2_676
H50A H83 3.3544 no . 2_676
H50B C26 3.3974 no . 2_676
H50B C83 3.5397 no . 2_676
H50B C84 3.4860 no . 2_676
H50B H25 3.1212 no . 2_676
H50B H26 2.6566 no . 2_676
H50B H83 3.4903 no . 2_676
H50B H84 3.3334 no . 2_676
H50C C25 3.3295 no . 2_676
H50C C26 3.4934 no . 2_676
H50C H8C 2.9694 no . 2_576
H50C H25 2.6283 no . 2_676
H50C H26 2.9601 no . 2_676
H51A Cl2 2.9978 no . 2_566
H51A Cl3 3.5257 no . 2_566
H51B Ta1 3.5730 no . 2_566
H51B Cl2 3.5178 no . 2_566
H51B Cl3 3.0690 no . 2_566
H51B C12 3.5379 no . 2_566
H51B H10A 3.3560 no . 2_566
H51B H12A 2.5655 no . 2_566
H52A C17 3.3601 no . .
H52A H10A 3.5405 no . 2_566
H52A H16 3.3801 no . .
H52A H17 2.7925 no . .
H52B Cl1 3.4031 no . 2_566
H52B Cl2 3.5333 no . 2_566
H52B H23 3.3588 no . .
H54 Cl4 3.1353 no . 2_677
H54 H78 3.1232 no . 1_556
H54 H79 3.1075 no . 1_556
H55 Cl4 2.9293 no . 2_677
H55 C14 3.4388 no . 1_556
H55 C34 3.3888 no . 1_556
H55 H14B 2.5021 no . 1_556
H55 H34 2.5064 no . 1_556
H55 H78 3.2941 no . 1_556
H55 H84 3.5522 no . 1_556
H56 C14 3.3150 no . 1_556
H56 C27 2.9752 no . 1_556
H56 C28 2.8868 no . 1_556
H56 C29 3.2386 no . 1_556
H56 C32 3.4394 no . 1_556
H56 C34 3.5445 no . 1_556
H56 C84 3.2834 no . 1_556
H56 H14A 3.1260 no . 1_556
H56 H14B 2.8169 no . 1_556
H56 H28 3.1763 no . 1_556
H56 H34 2.6775 no . 1_556
H56 H84 2.4353 no . 1_556
H56 H85 3.5625 no . 1_556
H57 C30 3.4103 no . 1_556
H57 C80 3.4743 no . 2_666
H57 C81 3.2221 no . 2_666
H57 H30 3.5564 no . 1_556
H57 H32 3.4294 no . 2_566
H57 H80 3.1117 no . 2_666
H57 H81 2.5716 no . 2_666
H57 H85 3.4637 no . 1_556
H58 Cl3 2.7321 no . 2_566
H58 C81 3.4647 no . 2_666
H58 H81 2.7458 no . 2_666
H60 C12 3.4921 no . 2_566
H60 H12A 2.9769 no . 2_566
H60 H12C 3.3359 no . 2_566
H60 H35 3.4325 no . 1_556
H61 C12 3.5941 no . 2_566
H61 C77 3.3855 no . 2_576
H61 H12C 2.8383 no . 2_566
H61 H35 3.5206 no . 1_556
H61 H44B 3.4704 no . 1_455
H61 H46A 3.5952 no . 1_455
H61 H46C 2.9409 no . 1_455
H61 H77 2.9785 no . 2_576
H62 Cl5 2.8369 no . 1_455
H62 H20 3.3025 no . 2_576
H62 H46C 3.2854 no . 1_455
H62 H77 3.0419 no . 2_576
H63 C7 3.2352 no . 2_576
H63 C17 3.3129 no . .
H63 C18 3.3626 no . .
H63 H7A 3.4510 no . 2_576
H63 H7B 2.5684 no . 2_576
H63 H7C 3.2236 no . 2_576
H63 H17 2.6611 no . .
H63 H18 2.7490 no . .
H63 H19 3.5751 no . 2_576
H64 H17 2.9838 no . .
H66 C21 3.5279 no . .
H66 C22 3.2277 no . .
H66 C23 3.0736 no . .
H66 C24 3.2435 no . .
H66 C25 3.5345 no . .
H66 H23 3.4082 no . .
H67 Cl6 3.1230 no . 2_676
H67 C15 3.2635 no . .
H67 C20 3.2729 no . .
H67 C21 3.3402 no . .
H67 C25 3.5509 no . .
H67 C26 3.1022 no . .
H67 C69 3.5351 no . 2_676
H67 H20 3.4978 no . .
H67 H26 3.1790 no . .
H68 Cl6 3.5620 no . 2_676
H68 C19 3.2794 no . .
H68 C75 3.2954 no . 2_676
H68 C76 2.9717 no . 2_676
H68 H6B 3.3299 no . 2_576
H68 H19 3.2412 no . .
H68 H75 2.9946 no . 2_676
H68 H76 2.3562 no . 2_676
H69 C8 3.4212 no . 2_576
H69 H6B 2.7819 no . 2_576
H69 H8C 2.5497 no . 2_576
H69 H25 3.1103 no . 2_676
H72 Cl2 2.8220 no . 2_566
H72 H23 3.3413 no . .
H73 C23 3.3341 no . 2_666
H73 C24 3.4222 no . 2_666
H73 H11A 3.4595 no . 2_666
H73 H23 3.5210 no . .
H73 H23 3.0663 no . 2_666
H73 H24 3.2216 no . 2_666
H74 C11 3.2327 no . 2_666
H74 H6C 2.7209 no . 1_655
H74 H10B 3.3136 no . 2_666
H74 H10C 3.5694 no . 2_666
H74 H11A 2.6454 no . 2_666
H74 H11C 2.9423 no . 2_666
H74 H24 3.5352 no . .
H75 C6 2.9676 no . 1_655
H75 H6A 3.2004 no . 1_655
H75 H6B 2.7859 no . 1_655
H75 H6C 2.4651 no . 1_655
H75 H10B 3.5870 no . 2_666
H75 H19 3.2647 no . 2_676
H75 H68 2.9946 no . 2_676
H76 C68 3.2455 no . 2_676
H76 H68 2.3562 no . 2_676
H77 Cl5 2.8849 no . 2_676
H77 C61 3.0166 no . 2_576
H77 C62 3.0370 no . 2_576
H77 H61 2.9785 no . 2_576
H77 H62 3.0419 no . 2_576
H78 Cl4 2.9689 no . 2_676
H78 Cl5 3.2218 no . 2_676
H78 H44B 3.4632 no . 2_676
H78 H54 3.1232 no . 1_554
H78 H55 3.2941 no . 1_554
H79 C49 3.5061 no . 1_554
H79 C59 3.4717 no . 1_554
H79 C60 3.2811 no . 1_554
H79 C61 3.4034 no . 1_554
H79 H36 3.5419 no . 2_575
H79 H49A 3.5417 no . 1_554
H79 H49C 2.6587 no . 1_554
H79 H54 3.1075 no . 1_554
H80 C29 3.5952 no . 2_665
H80 C30 3.5720 no . 2_665
H80 H29 3.1305 no . 2_665
H80 H30 3.1089 no . 2_665
H80 H37 3.4396 no . 1_655
H80 H44A 3.0068 no . 1_554
H80 H44C 3.3353 no . 1_554
H80 H57 3.1117 no . 2_666
H80 H85 3.5884 no . 2_665
H81 Cl3 3.0744 no . 1_655
H81 C37 3.4086 no . 1_655
H81 C57 3.1928 no . 2_666
H81 C58 3.2901 no . 2_666
H81 H37 3.0187 no . 1_655
H81 H38 3.4670 no . 1_655
H81 H57 2.5716 no . 2_666
H81 H58 2.7458 no . 2_666
H82 Cl2 2.7143 no . 1_655
H82 H8A 3.3071 no . 1_655
H82 H8B 3.3998 no . 1_655
H82 H50A 3.5576 no . 2_676
H83 C25 3.2948 no . .
H83 C26 3.4860 no . .
H83 H14A 3.4551 no . .
H83 H25 3.1871 no . .
H83 H26 3.5142 no . .
H83 H28 2.8984 no . .
H83 H29 3.4828 no . .
H83 H50A 3.3544 no . 2_676
H83 H50B 3.4903 no . 2_676
H84 C28 3.3185 no . .
H84 C29 3.5612 no . .
H84 C55 3.5086 no . 1_554
H84 C56 2.8962 no . 1_554
H84 H14A 3.0736 no . .
H84 H28 2.9873 no . .
H84 H29 3.3815 no . .
H84 H48C 3.5652 no . 2_676
H84 H50B 3.3334 no . 2_676
H84 H55 3.5522 no . 1_554
H84 H56 2.4353 no . 1_554
H85 C45 3.5862 no . 1_554
H85 C56 3.4377 no . 1_554
H85 C57 3.3611 no . 1_554
H85 H44C 3.2276 no . 1_554
H85 H45A 3.5241 no . 1_554
H85 H45B 2.8240 no . 1_554
H85 H56 3.5625 no . 1_554
H85 H57 3.4637 no . 1_554
H85 H80 3.5884 no . 2_665
H2 C10 3.2838 no . 2_566
H2 H10A 3.3140 no . 2_566
H2 H10B 3.3027 no . 2_566
H2 H10C 2.7224 no . 2_566
H3 Cl1 2.7754 no . 2_566
H3 H10A 3.5634 no . 2_566
H3 H10C 3.0098 no . 2_566
H3 H3 3.5800 no . 2_566
H40 H48C 3.3058 no . 2_677
H41 Cl4 3.0909 no . 2_677

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one
# structure analysis in the CIF.



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    ', Air-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex7
_database_code_depnum_ccdc_archive 'CCDC 1553861'
_audit_update_record             
;
2017-06-02 deposited with the CCDC.
2017-09-14 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C48 H65 Cl3 N2 Ni Ta'
_chemical_formula_moiety         'C48 H65 Cl3 N2 Ni Ta'
_chemical_formula_weight         1016.01
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   44.286(13)
_cell_length_b                   11.294(3)
_cell_length_c                   19.288(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.361(4)
_cell_angle_gamma                90.0000
_cell_volume                     9302(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11351
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      27.47
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.130
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4040.00
_exptl_absorpt_coefficient_mu    2.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_T_max  0.681

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            42870
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_theta_max         27.106
_diffrn_reflns_theta_min         3.110
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             10175
_reflns_number_gt                9483
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.0969
_refine_ls_wR_factor_gt          0.0941
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10175
_refine_ls_number_parameters     496
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0358P)²+43.1283P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         2.87
_refine_diff_density_min         -1.35
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ni Ni 0.3393 1.1124
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ta Ta -0.7052 6.5227
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ta1 Ta 0.34775(2) 0.70515(2) 0.33032(2) 0.01876(6) Uani 1 8 d . . .
Ni1 Ni 0.36508(2) 0.82959(4) 0.23519(3) 0.01944(11) Uani 1 8 d . . .
Cl1 Cl 0.31847(2) 0.52933(9) 0.33027(6) 0.0268(2) Uani 1 8 d . . .
Cl2 Cl 0.35180(3) 0.72333(9) 0.45519(5) 0.0276(2) Uani 1 8 d . . .
Cl3 Cl 0.37512(3) 0.89986(9) 0.34975(5) 0.0290(2) Uani 1 8 d . . .
N1 N 0.37625(7) 0.9121(3) 0.09494(17) 0.0193(6) Uani 1 8 d . . .
N2 N 0.37884(7) 1.0552(3) 0.16994(17) 0.0182(6) Uani 1 8 d . . .
C1 C 0.37998(9) 0.6482(3) 0.2787(2) 0.0211(8) Uani 1 8 d . . .
C2 C 0.36098(10) 0.6523(3) 0.2077(2) 0.0217(8) Uani 1 8 d . . .
C3 C 0.33070(10) 0.7119(3) 0.1893(2) 0.0208(8) Uani 1 8 d . . .
C4 C 0.31826(9) 0.7731(4) 0.2392(2) 0.0207(8) Uani 1 8 d . . .
C5 C 0.41272(9) 0.5951(4) 0.3035(2) 0.0238(8) Uani 1 8 d . . .
C6 C 0.41654(10) 0.5418(4) 0.3786(2) 0.0291(9) Uani 1 8 d . . .
C7 C 0.41769(11) 0.4983(4) 0.2518(2) 0.0320(10) Uani 1 8 d . . .
C8 C 0.43668(10) 0.6952(4) 0.3090(3) 0.0305(10) Uani 1 8 d . . .
C9 C 0.28689(9) 0.8354(4) 0.2204(2) 0.0259(9) Uani 1 8 d . . .
C10 C 0.28293(10) 0.9152(4) 0.1541(2) 0.0291(9) Uani 1 8 d . . .
C11 C 0.28418(12) 0.9094(5) 0.2845(3) 0.0401(12) Uani 1 8 d . . .
C12 C 0.26106(10) 0.7404(5) 0.2042(3) 0.0377(11) Uani 1 8 d . . .
C13 C 0.37544(8) 0.9343(3) 0.1646(2) 0.0184(7) Uani 1 8 d . . .
C14 C 0.37883(9) 1.0166(4) 0.0582(2) 0.0240(8) Uani 1 8 d . . .
C15 C 0.38049(9) 1.1052(4) 0.1053(2) 0.0241(8) Uani 1 8 d . . .
C16 C 0.37898(9) 0.7945(3) 0.0667(2) 0.0193(8) Uani 1 8 d . . .
C17 C 0.35197(10) 0.7361(4) 0.0266(2) 0.0239(8) Uani 1 8 d . . .
C18 C 0.35559(10) 0.6193(4) 0.0059(2) 0.0286(9) Uani 1 8 d . . .
C19 C 0.38468(11) 0.5664(4) 0.0217(2) 0.0321(10) Uani 1 8 d . . .
C20 C 0.41141(11) 0.6292(4) 0.0568(2) 0.0287(9) Uani 1 8 d . . .
C21 C 0.40910(10) 0.7455(4) 0.0795(2) 0.0234(8) Uani 1 8 d . . .
C22 C 0.32039(10) 0.7977(4) 0.0041(2) 0.0295(10) Uani 1 8 d . . .
C23 C 0.29247(11) 0.7121(5) -0.0102(3) 0.0410(13) Uani 1 8 d . . .
C24 C 0.31775(11) 0.8717(5) -0.0648(3) 0.0360(11) Uani 1 8 d . . .
C25 C 0.43864(9) 0.8161(4) 0.1135(2) 0.0266(9) Uani 1 8 d . . .
C26 C 0.46687(10) 0.7402(5) 0.1513(3) 0.0353(11) Uani 1 8 d . . .
C27 C 0.44799(10) 0.8930(4) 0.0563(2) 0.0332(10) Uani 1 8 d . . .
C28 C 0.38202(9) 1.1228(3) 0.2351(2) 0.0205(8) Uani 1 8 d . . .
C29 C 0.35811(10) 1.2000(3) 0.2403(2) 0.0223(8) Uani 1 8 d . . .
C30 C 0.36160(11) 1.2576(4) 0.3064(2) 0.0292(9) Uani 1 8 d . . .
C31 C 0.38792(11) 1.2425(4) 0.3625(2) 0.0291(9) Uani 1 8 d . . .
C32 C 0.41208(10) 1.1717(4) 0.3537(2) 0.0275(9) Uani 1 8 d . . .
C33 C 0.41004(9) 1.1105(3) 0.2901(2) 0.0220(8) Uani 1 8 d . . .
C34 C 0.32989(10) 1.2274(4) 0.1781(2) 0.0269(9) Uani 1 8 d . . .
C35 C 0.33497(11) 1.3477(4) 0.1452(3) 0.0346(10) Uani 1 8 d . . .
C36 C 0.29907(11) 1.2316(5) 0.2001(3) 0.0385(11) Uani 1 8 d . . .
C37 C 0.43719(9) 1.0341(4) 0.2812(2) 0.0277(9) Uani 1 8 d . . .
C38 C 0.46057(11) 1.0007(4) 0.3521(3) 0.0368(11) Uani 1 8 d . . .
C39 C 0.45436(11) 1.0959(5) 0.2317(3) 0.0410(12) Uani 1 8 d . . .
C40 C 0.47945(15) 1.2536(6) 0.0115(4) 0.0586(16) Uani 1 8 d . . .
C41 C 0.45236(16) 1.2409(7) 0.0269(5) 0.076(3) Uani 1 8 d . . .
C42 C 0.44640(17) 1.3120(6) 0.0853(5) 0.078(3) Uani 1 8 d . . .
C43 C 0.46990(15) 1.3865(6) 0.1220(4) 0.0616(17) Uani 1 8 d . . .
C44 C 0.49733(14) 1.3959(7) 0.1031(4) 0.0668(19) Uani 1 8 d . . .
C45 C 0.50209(14) 1.3296(6) 0.0473(4) 0.0639(18) Uani 1 8 d . . .
C46 C 0.22926(12) 1.1825(5) 0.0256(3) 0.0444(13) Uani 1 8 d . . .
C47 C 0.22497(12) 1.3027(5) 0.0182(3) 0.0442(13) Uani 1 8 d . . .
C48 C 0.24583(13) 1.3712(5) -0.0071(3) 0.0456(13) Uani 1 8 d . . .
H6A H 0.43748 0.50699 0.39568 0.0349 Uiso 1 8 calc R . .
H6B H 0.4139 0.60405 0.41183 0.0349 Uiso 1 8 calc R . .
H6C H 0.4007 0.48018 0.37606 0.0349 Uiso 1 8 calc R . .
H7A H 0.4389 0.46603 0.26916 0.0384 Uiso 1 8 calc R . .
H7B H 0.40236 0.43486 0.24956 0.0384 Uiso 1 8 calc R . .
H7C H 0.41499 0.53216 0.20379 0.0384 Uiso 1 8 calc R . .
H8A H 0.45791 0.66255 0.32487 0.0366 Uiso 1 8 calc R . .
H8B H 0.43373 0.7326 0.26183 0.0366 Uiso 1 8 calc R . .
H8C H 0.43372 0.75428 0.34382 0.0366 Uiso 1 8 calc R . .
H10A H 0.26243 0.9541 0.14345 0.0349 Uiso 1 8 calc R . .
H10B H 0.29947 0.97534 0.16382 0.0349 Uiso 1 8 calc R . .
H10C H 0.28436 0.86708 0.11284 0.0349 Uiso 1 8 calc R . .
H11A H 0.26391 0.95004 0.27276 0.0482 Uiso 1 8 calc R . .
H11B H 0.28582 0.85762 0.32613 0.0482 Uiso 1 8 calc R . .
H11C H 0.30108 0.96805 0.29591 0.0482 Uiso 1 8 calc R . .
H12A H 0.24049 0.77891 0.19185 0.0452 Uiso 1 8 calc R . .
H12B H 0.26313 0.69154 0.16372 0.0452 Uiso 1 8 calc R . .
H12C H 0.26311 0.69034 0.24667 0.0452 Uiso 1 8 calc R . .
H14 H 0.37931 1.02349 0.00937 0.0288 Uiso 1 8 calc R . .
H15 H 0.38245 1.1871 0.0961 0.0290 Uiso 1 8 calc R . .
H18 H 0.33772 0.57574 -0.01954 0.0343 Uiso 1 8 calc R . .
H19 H 0.38651 0.48614 0.00862 0.0385 Uiso 1 8 calc R . .
H20 H 0.43138 0.59274 0.06534 0.0345 Uiso 1 8 calc R . .
H22 H 0.31881 0.85278 0.04353 0.0353 Uiso 1 8 calc R . .
H23A H 0.2729 0.75729 -0.02439 0.0491 Uiso 1 8 calc R . .
H23B H 0.29356 0.65741 -0.04887 0.0491 Uiso 1 8 calc R . .
H23C H 0.29313 0.66713 0.03364 0.0491 Uiso 1 8 calc R . .
H24A H 0.29729 0.91092 -0.07873 0.0432 Uiso 1 8 calc R . .
H24B H 0.33437 0.93154 -0.05552 0.0432 Uiso 1 8 calc R . .
H24C H 0.31993 0.81952 -0.1038 0.0432 Uiso 1 8 calc R . .
H25 H 0.43385 0.87047 0.1501 0.0319 Uiso 1 8 calc R . .
H26A H 0.48486 0.79163 0.17166 0.0424 Uiso 1 8 calc R . .
H26B H 0.46179 0.69458 0.18995 0.0424 Uiso 1 8 calc R . .
H26C H 0.47203 0.68583 0.11653 0.0424 Uiso 1 8 calc R . .
H27A H 0.467 0.93776 0.079 0.0398 Uiso 1 8 calc R . .
H27B H 0.45195 0.84186 0.01865 0.0398 Uiso 1 8 calc R . .
H27C H 0.43096 0.9481 0.03513 0.0398 Uiso 1 8 calc R . .
H30 H 0.3454 1.30842 0.31248 0.0350 Uiso 1 8 calc R . .
H31 H 0.38949 1.28057 0.40719 0.0350 Uiso 1 8 calc R . .
H32 H 0.43054 1.16471 0.39206 0.0330 Uiso 1 8 calc R . .
H34 H 0.32814 1.16479 0.14062 0.0322 Uiso 1 8 calc R . .
H35A H 0.31682 1.366 0.10492 0.0415 Uiso 1 8 calc R . .
H35B H 0.33748 1.40973 0.1818 0.0415 Uiso 1 8 calc R . .
H35C H 0.35384 1.34396 0.1278 0.0415 Uiso 1 8 calc R . .
H36A H 0.28178 1.2496 0.15789 0.0463 Uiso 1 8 calc R . .
H36B H 0.29537 1.15467 0.2199 0.0463 Uiso 1 8 calc R . .
H36C H 0.30036 1.29316 0.23658 0.0463 Uiso 1 8 calc R . .
H37 H 0.42812 0.95888 0.25711 0.0333 Uiso 1 8 calc R . .
H38A H 0.47727 0.95195 0.34229 0.0441 Uiso 1 8 calc R . .
H38B H 0.46964 1.07286 0.37748 0.0441 Uiso 1 8 calc R . .
H38C H 0.4498 0.95602 0.38197 0.0441 Uiso 1 8 calc R . .
H39A H 0.47173 1.04597 0.22652 0.0491 Uiso 1 8 calc R . .
H39B H 0.43975 1.10893 0.18443 0.0491 Uiso 1 8 calc R . .
H39C H 0.46256 1.1722 0.25272 0.0491 Uiso 1 8 calc R . .
H40 H 0.48337 1.20742 -0.02633 0.0703 Uiso 1 8 calc R . .
H41 H 0.43709 1.18699 0.00073 0.0912 Uiso 1 8 calc R . .
H42 H 0.42701 1.30708 0.0974 0.0942 Uiso 1 8 calc R . .
H43 H 0.4669 1.43192 0.16112 0.0739 Uiso 1 8 calc R . .
H44 H 0.51319 1.44831 0.12859 0.0802 Uiso 1 8 calc R . .
H45 H 0.52112 1.33669 0.03374 0.0767 Uiso 1 8 calc R . .
H46 H 0.2151 1.136 0.04339 0.0532 Uiso 1 8 calc R . .
H47 H 0.20772 1.33909 0.03034 0.0530 Uiso 1 8 calc R . .
H48 H 0.24304 1.45448 -0.01169 0.0547 Uiso 1 8 calc R . .
H2 H 0.36807 0.61516 0.17065 0.0260 Uiso 1 8 calc R . .
H3 H 0.31859 0.70935 0.14064 0.0250 Uiso 1 8 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ta1 Ni1 2.5839(10) yes . .
Ta1 Cl1 2.3714(12) yes . .
Ta1 Cl2 2.3762(13) yes . .
Ta1 Cl3 2.4909(13) yes . .
Ta1 C1 2.048(5) yes . .
Ta1 C2 2.652(4) yes . .
Ta1 C3 2.624(4) yes . .
Ta1 C4 2.041(4) yes . .
Ni1 Cl3 2.2780(12) yes . .
Ni1 C1 2.246(4) yes . .
Ni1 C2 2.068(4) yes . .
Ni1 C3 2.038(4) yes . .
Ni1 C4 2.190(4) yes . .
Ni1 C13 1.947(4) yes . .
N1 C13 1.378(5) yes . .
N1 C14 1.398(5) yes . .
N1 C16 1.453(5) yes . .
N2 C13 1.375(5) yes . .
N2 C15 1.389(5) yes . .
N2 C28 1.444(5) yes . .
C1 C2 1.406(5) yes . .
C1 C5 1.524(5) yes . .
C2 C3 1.458(6) yes . .
C3 C4 1.410(6) yes . .
C4 C9 1.513(6) yes . .
C5 C6 1.536(6) yes . .
C5 C7 1.534(6) yes . .
C5 C8 1.534(6) yes . .
C9 C10 1.535(6) yes . .
C9 C11 1.523(7) yes . .
C9 C12 1.539(6) yes . .
C14 C15 1.340(6) yes . .
C16 C17 1.405(5) yes . .
C16 C21 1.404(6) yes . .
C17 C18 1.400(6) yes . .
C17 C22 1.519(6) yes . .
C18 C19 1.379(6) yes . .
C19 C20 1.392(6) yes . .
C20 C21 1.396(6) yes . .
C21 C25 1.524(6) yes . .
C22 C23 1.535(7) yes . .
C22 C24 1.548(7) yes . .
C25 C26 1.532(6) yes . .
C25 C27 1.543(7) yes . .
C28 C29 1.396(6) yes . .
C28 C33 1.410(5) yes . .
C29 C30 1.402(6) yes . .
C29 C34 1.518(5) yes . .
C30 C31 1.375(6) yes . .
C31 C32 1.381(7) yes . .
C32 C33 1.390(6) yes . .
C33 C37 1.526(6) yes . .
C34 C35 1.542(7) yes . .
C34 C36 1.534(7) yes . .
C37 C38 1.527(6) yes . .
C37 C39 1.537(7) yes . .
C40 C41 1.317(11) yes . .
C40 C45 1.361(9) yes . .
C41 C42 1.462(13) yes . .
C42 C43 1.379(10) yes . .
C43 C44 1.362(10) yes . .
C44 C45 1.373(11) yes . .
C46 C47 1.373(9) yes . .
C46 C48 1.386(9) yes . 7_575
C47 C48 1.388(9) yes . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C6 H6A 0.980 no . .
C6 H6B 0.980 no . .
C6 H6C 0.980 no . .
C7 H7A 0.980 no . .
C7 H7B 0.980 no . .
C7 H7C 0.980 no . .
C8 H8A 0.980 no . .
C8 H8B 0.980 no . .
C8 H8C 0.980 no . .
C10 H10A 0.980 no . .
C10 H10B 0.980 no . .
C10 H10C 0.980 no . .
C11 H11A 0.980 no . .
C11 H11B 0.980 no . .
C11 H11C 0.980 no . .
C12 H12A 0.980 no . .
C12 H12B 0.980 no . .
C12 H12C 0.980 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C22 H22 1.000 no . .
C23 H23A 0.980 no . .
C23 H23B 0.980 no . .
C23 H23C 0.980 no . .
C24 H24A 0.980 no . .
C24 H24B 0.980 no . .
C24 H24C 0.980 no . .
C25 H25 1.000 no . .
C26 H26A 0.980 no . .
C26 H26B 0.980 no . .
C26 H26C 0.980 no . .
C27 H27A 0.980 no . .
C27 H27B 0.980 no . .
C27 H27C 0.980 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .
C32 H32 0.950 no . .
C34 H34 1.000 no . .
C35 H35A 0.980 no . .
C35 H35B 0.980 no . .
C35 H35C 0.980 no . .
C36 H36A 0.980 no . .
C36 H36B 0.980 no . .
C36 H36C 0.980 no . .
C37 H37 1.000 no . .
C38 H38A 0.980 no . .
C38 H38B 0.980 no . .
C38 H38C 0.980 no . .
C39 H39A 0.980 no . .
C39 H39B 0.980 no . .
C39 H39C 0.980 no . .
C40 H40 0.950 no . .
C41 H41 0.950 no . .
C42 H42 0.950 no . .
C43 H43 0.950 no . .
C44 H44 0.950 no . .
C45 H45 0.950 no . .
C46 H46 0.950 no . .
C47 H47 0.950 no . .
C48 H48 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Ni1 Ta1 Cl1 136.08(3) yes . . .
Ni1 Ta1 Cl2 135.72(4) yes . . .
Ni1 Ta1 Cl3 53.31(3) yes . . .
Ni1 Ta1 C1 56.61(11) yes . . .
Ni1 Ta1 C2 46.50(9) yes . . .
Ni1 Ta1 C3 46.07(9) yes . . .
Ni1 Ta1 C4 55.03(12) yes . . .
Cl1 Ta1 Cl2 88.12(4) yes . . .
Cl1 Ta1 Cl3 169.58(5) yes . . .
Cl1 Ta1 C1 100.84(11) yes . . .
Cl1 Ta1 C2 93.50(9) yes . . .
Cl1 Ta1 C3 90.96(9) yes . . .
Cl1 Ta1 C4 95.13(12) yes . . .
Cl2 Ta1 Cl3 82.42(4) yes . . .
Cl2 Ta1 C1 130.12(11) yes . . .
Cl2 Ta1 C2 161.55(10) yes . . .
Cl2 Ta1 C3 166.37(11) yes . . .
Cl2 Ta1 C4 134.38(13) yes . . .
Cl3 Ta1 C1 88.66(12) yes . . .
Cl3 Ta1 C2 96.86(9) yes . . .
Cl3 Ta1 C3 97.20(9) yes . . .
Cl3 Ta1 C4 88.42(11) yes . . .
C1 Ta1 C2 31.63(13) yes . . .
C1 Ta1 C3 63.37(14) yes . . .
C1 Ta1 C4 93.97(16) yes . . .
C2 Ta1 C3 32.08(13) yes . . .
C2 Ta1 C4 63.82(15) yes . . .
C3 Ta1 C4 32.21(16) yes . . .
Ta1 Ni1 Cl3 61.25(4) yes . . .
Ta1 Ni1 C1 49.57(12) yes . . .
Ta1 Ni1 C2 68.47(12) yes . . .
Ta1 Ni1 C3 68.01(13) yes . . .
Ta1 Ni1 C4 49.79(10) yes . . .
Ta1 Ni1 C13 174.79(12) yes . . .
Cl3 Ni1 C1 89.57(11) yes . . .
Cl3 Ni1 C2 124.60(11) yes . . .
Cl3 Ni1 C3 125.44(14) yes . . .
Cl3 Ni1 C4 90.61(12) yes . . .
Cl3 Ni1 C13 116.41(11) yes . . .
C1 Ni1 C2 37.77(14) yes . . .
C1 Ni1 C3 71.29(14) yes . . .
C1 Ni1 C4 84.73(15) yes . . .
C1 Ni1 C13 135.64(17) yes . . .
C2 Ni1 C3 41.59(16) yes . . .
C2 Ni1 C4 72.98(17) yes . . .
C2 Ni1 C13 115.45(17) yes . . .
C3 Ni1 C4 38.76(17) yes . . .
C3 Ni1 C13 112.31(16) yes . . .
C4 Ni1 C13 127.02(14) yes . . .
Ta1 Cl3 Ni1 65.44(3) yes . . .
C13 N1 C14 111.6(3) yes . . .
C13 N1 C16 124.0(3) yes . . .
C14 N1 C16 123.7(3) yes . . .
C13 N2 C15 111.6(3) yes . . .
C13 N2 C28 125.0(3) yes . . .
C15 N2 C28 123.4(3) yes . . .
Ta1 C1 Ni1 73.82(13) yes . . .
Ta1 C1 C2 98.6(3) yes . . .
Ta1 C1 C5 134.4(3) yes . . .
Ni1 C1 C2 64.2(2) yes . . .
Ni1 C1 C5 129.5(3) yes . . .
C2 C1 C5 126.3(4) yes . . .
Ta1 C2 Ni1 65.03(11) yes . . .
Ta1 C2 C1 49.8(2) yes . . .
Ta1 C2 C3 72.9(2) yes . . .
Ni1 C2 C1 78.0(2) yes . . .
Ni1 C2 C3 68.1(2) yes . . .
C1 C2 C3 121.8(4) yes . . .
Ta1 C3 Ni1 65.92(11) yes . . .
Ta1 C3 C2 75.0(2) yes . . .
Ta1 C3 C4 50.50(19) yes . . .
Ni1 C3 C2 70.3(2) yes . . .
Ni1 C3 C4 76.5(2) yes . . .
C2 C3 C4 124.1(3) yes . . .
Ta1 C4 Ni1 75.18(12) yes . . .
Ta1 C4 C3 97.3(3) yes . . .
Ta1 C4 C9 135.9(3) yes . . .
Ni1 C4 C3 64.8(2) yes . . .
Ni1 C4 C9 132.4(3) yes . . .
C3 C4 C9 124.3(3) yes . . .
C1 C5 C6 107.9(4) yes . . .
C1 C5 C7 111.4(3) yes . . .
C1 C5 C8 108.4(3) yes . . .
C6 C5 C7 109.5(3) yes . . .
C6 C5 C8 108.8(3) yes . . .
C7 C5 C8 110.8(4) yes . . .
C4 C9 C10 111.6(4) yes . . .
C4 C9 C11 109.0(3) yes . . .
C4 C9 C12 108.1(4) yes . . .
C10 C9 C11 109.7(4) yes . . .
C10 C9 C12 109.0(3) yes . . .
C11 C9 C12 109.4(4) yes . . .
Ni1 C13 N1 130.0(3) yes . . .
Ni1 C13 N2 126.4(3) yes . . .
N1 C13 N2 102.9(3) yes . . .
N1 C14 C15 106.5(4) yes . . .
N2 C15 C14 107.4(4) yes . . .
N1 C16 C17 119.5(3) yes . . .
N1 C16 C21 117.6(3) yes . . .
C17 C16 C21 122.9(4) yes . . .
C16 C17 C18 117.0(4) yes . . .
C16 C17 C22 121.8(4) yes . . .
C18 C17 C22 121.1(4) yes . . .
C17 C18 C19 121.1(4) yes . . .
C18 C19 C20 120.7(4) yes . . .
C19 C20 C21 120.6(4) yes . . .
C16 C21 C20 117.4(4) yes . . .
C16 C21 C25 122.5(4) yes . . .
C20 C21 C25 120.1(4) yes . . .
C17 C22 C23 113.6(4) yes . . .
C17 C22 C24 110.3(4) yes . . .
C23 C22 C24 108.2(3) yes . . .
C21 C25 C26 114.3(4) yes . . .
C21 C25 C27 110.5(3) yes . . .
C26 C25 C27 108.4(4) yes . . .
N2 C28 C29 119.5(3) yes . . .
N2 C28 C33 117.8(3) yes . . .
C29 C28 C33 122.7(4) yes . . .
C28 C29 C30 116.9(4) yes . . .
C28 C29 C34 123.5(4) yes . . .
C30 C29 C34 119.5(4) yes . . .
C29 C30 C31 121.6(4) yes . . .
C30 C31 C32 119.9(4) yes . . .
C31 C32 C33 121.6(4) yes . . .
C28 C33 C32 117.0(4) yes . . .
C28 C33 C37 122.3(4) yes . . .
C32 C33 C37 120.7(3) yes . . .
C29 C34 C35 109.1(3) yes . . .
C29 C34 C36 113.2(4) yes . . .
C35 C34 C36 109.0(4) yes . . .
C33 C37 C38 114.0(4) yes . . .
C33 C37 C39 110.3(4) yes . . .
C38 C37 C39 109.8(4) yes . . .
C41 C40 C45 123.1(7) yes . . .
C40 C41 C42 118.3(6) yes . . .
C41 C42 C43 117.7(7) yes . . .
C42 C43 C44 121.0(7) yes . . .
C43 C44 C45 120.0(6) yes . . .
C40 C45 C44 119.8(7) yes . . .
C47 C46 C48 120.3(6) yes . . 7_575
C46 C47 C48 120.0(5) yes . . .
C46 C48 C47 119.7(6) yes 7_575 . .
Ta1 C2 H2 164.788 no . . .
Ni1 C2 H2 126.582 no . . .
C1 C2 H2 119.108 no . . .
C3 C2 H2 119.125 no . . .
Ta1 C3 H3 162.778 no . . .
Ni1 C3 H3 127.593 no . . .
C2 C3 H3 117.935 no . . .
C4 C3 H3 117.947 no . . .
C5 C6 H6A 109.452 no . . .
C5 C6 H6B 109.479 no . . .
C5 C6 H6C 109.489 no . . .
H6A C6 H6B 109.459 no . . .
H6A C6 H6C 109.466 no . . .
H6B C6 H6C 109.481 no . . .
C5 C7 H7A 109.456 no . . .
C5 C7 H7B 109.471 no . . .
C5 C7 H7C 109.468 no . . .
H7A C7 H7B 109.476 no . . .
H7A C7 H7C 109.478 no . . .
H7B C7 H7C 109.479 no . . .
C5 C8 H8A 109.464 no . . .
C5 C8 H8B 109.483 no . . .
C5 C8 H8C 109.481 no . . .
H8A C8 H8B 109.461 no . . .
H8A C8 H8C 109.462 no . . .
H8B C8 H8C 109.477 no . . .
C9 C10 H10A 109.464 no . . .
C9 C10 H10B 109.466 no . . .
C9 C10 H10C 109.467 no . . .
H10A C10 H10B 109.476 no . . .
H10A C10 H10C 109.479 no . . .
H10B C10 H10C 109.476 no . . .
C9 C11 H11A 109.476 no . . .
C9 C11 H11B 109.471 no . . .
C9 C11 H11C 109.452 no . . .
H11A C11 H11B 109.496 no . . .
H11A C11 H11C 109.468 no . . .
H11B C11 H11C 109.464 no . . .
C9 C12 H12A 109.476 no . . .
C9 C12 H12B 109.459 no . . .
C9 C12 H12C 109.478 no . . .
H12A C12 H12B 109.477 no . . .
H12A C12 H12C 109.471 no . . .
H12B C12 H12C 109.466 no . . .
N1 C14 H14 126.752 no . . .
C15 C14 H14 126.762 no . . .
N2 C15 H15 126.308 no . . .
C14 C15 H15 126.310 no . . .
C17 C18 H18 119.475 no . . .
C19 C18 H18 119.473 no . . .
C18 C19 H19 119.645 no . . .
C20 C19 H19 119.615 no . . .
C19 C20 H20 119.724 no . . .
C21 C20 H20 119.726 no . . .
C17 C22 H22 108.207 no . . .
C23 C22 H22 108.198 no . . .
C24 C22 H22 108.207 no . . .
C22 C23 H23A 109.474 no . . .
C22 C23 H23B 109.463 no . . .
C22 C23 H23C 109.474 no . . .
H23A C23 H23B 109.482 no . . .
H23A C23 H23C 109.462 no . . .
H23B C23 H23C 109.472 no . . .
C22 C24 H24A 109.481 no . . .
C22 C24 H24B 109.469 no . . .
C22 C24 H24C 109.471 no . . .
H24A C24 H24B 109.481 no . . .
H24A C24 H24C 109.475 no . . .
H24B C24 H24C 109.451 no . . .
C21 C25 H25 107.823 no . . .
C26 C25 H25 107.827 no . . .
C27 C25 H25 107.836 no . . .
C25 C26 H26A 109.473 no . . .
C25 C26 H26B 109.489 no . . .
C25 C26 H26C 109.477 no . . .
H26A C26 H26B 109.454 no . . .
H26A C26 H26C 109.465 no . . .
H26B C26 H26C 109.469 no . . .
C25 C27 H27A 109.472 no . . .
C25 C27 H27B 109.463 no . . .
C25 C27 H27C 109.464 no . . .
H27A C27 H27B 109.470 no . . .
H27A C27 H27C 109.476 no . . .
H27B C27 H27C 109.483 no . . .
C29 C30 H30 119.229 no . . .
C31 C30 H30 119.206 no . . .
C30 C31 H31 120.071 no . . .
C32 C31 H31 120.050 no . . .
C31 C32 H32 119.155 no . . .
C33 C32 H32 119.198 no . . .
C29 C34 H34 108.489 no . . .
C35 C34 H34 108.488 no . . .
C36 C34 H34 108.514 no . . .
C34 C35 H35A 109.473 no . . .
C34 C35 H35B 109.469 no . . .
C34 C35 H35C 109.469 no . . .
H35A C35 H35B 109.472 no . . .
H35A C35 H35C 109.468 no . . .
H35B C35 H35C 109.476 no . . .
C34 C36 H36A 109.467 no . . .
C34 C36 H36B 109.484 no . . .
C34 C36 H36C 109.469 no . . .
H36A C36 H36B 109.462 no . . .
H36A C36 H36C 109.471 no . . .
H36B C36 H36C 109.474 no . . .
C33 C37 H37 107.510 no . . .
C38 C37 H37 107.496 no . . .
C39 C37 H37 107.501 no . . .
C37 C38 H38A 109.474 no . . .
C37 C38 H38B 109.473 no . . .
C37 C38 H38C 109.459 no . . .
H38A C38 H38B 109.471 no . . .
H38A C38 H38C 109.476 no . . .
H38B C38 H38C 109.474 no . . .
C37 C39 H39A 109.478 no . . .
C37 C39 H39B 109.476 no . . .
C37 C39 H39C 109.466 no . . .
H39A C39 H39B 109.473 no . . .
H39A C39 H39C 109.460 no . . .
H39B C39 H39C 109.474 no . . .
C41 C40 H40 118.438 no . . .
C45 C40 H40 118.416 no . . .
C40 C41 H41 120.830 no . . .
C42 C41 H41 120.853 no . . .
C41 C42 H42 121.131 no . . .
C43 C42 H42 121.147 no . . .
C42 C43 H43 119.499 no . . .
C44 C43 H43 119.520 no . . .
C43 C44 H44 119.991 no . . .
C45 C44 H44 119.961 no . . .
C40 C45 H45 120.124 no . . .
C44 C45 H45 120.119 no . . .
C47 C46 H46 119.875 no . . .
C48 C46 H46 119.867 no 7_575 . .
C46 C47 H47 119.999 no . . .
C48 C47 H47 119.984 no . . .
C46 C48 H48 120.146 no 7_575 . .
C47 C48 H48 120.133 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl1 Ta1 Ni1 Cl3 173.95(6) no . . . .
Cl1 Ta1 Ni1 C1 -68.90(6) no . . . .
Cl1 Ta1 Ni1 C2 -30.19(6) no . . . .
Cl1 Ta1 Ni1 C3 14.75(6) no . . . .
Cl1 Ta1 Ni1 C4 55.30(6) no . . . .
Cl2 Ta1 Ni1 Cl3 -1.71(6) no . . . .
Cl2 Ta1 Ni1 C1 115.44(7) no . . . .
Cl2 Ta1 Ni1 C2 154.15(7) no . . . .
Cl2 Ta1 Ni1 C3 -160.90(7) no . . . .
Cl2 Ta1 Ni1 C4 -120.35(7) no . . . .
Ni1 Ta1 Cl3 Ni1 -0.00(2) no . . . .
Cl3 Ta1 Ni1 Cl3 0.00(4) no . . . .
Cl3 Ta1 Ni1 C1 117.14(5) no . . . .
Cl3 Ta1 Ni1 C2 155.86(5) no . . . .
Cl3 Ta1 Ni1 C3 -159.20(5) no . . . .
Cl3 Ta1 Ni1 C4 -118.65(4) no . . . .
Ni1 Ta1 C1 Ni1 0.000(16) no . . . .
Ni1 Ta1 C1 C2 -59.87(16) no . . . .
Ni1 Ta1 C1 C5 130.0(4) no . . . .
C1 Ta1 Ni1 Cl3 -117.14(12) no . . . .
C1 Ta1 Ni1 C1 -0.00(12) no . . . .
C1 Ta1 Ni1 C2 38.71(12) no . . . .
C1 Ta1 Ni1 C3 83.66(12) no . . . .
C1 Ta1 Ni1 C4 124.21(12) no . . . .
Ni1 Ta1 C2 Ni1 0.00(2) no . . . .
Ni1 Ta1 C2 C1 95.39(17) no . . . .
Ni1 Ta1 C2 C3 -73.33(14) no . . . .
C2 Ta1 Ni1 Cl3 -155.86(12) no . . . .
C2 Ta1 Ni1 C1 -38.71(12) no . . . .
C2 Ta1 Ni1 C2 0.00(12) no . . . .
C2 Ta1 Ni1 C3 44.95(12) no . . . .
C2 Ta1 Ni1 C4 85.50(12) no . . . .
Ni1 Ta1 C3 Ni1 0.00(2) no . . . .
Ni1 Ta1 C3 C2 74.76(16) no . . . .
Ni1 Ta1 C3 C4 -92.06(15) no . . . .
C3 Ta1 Ni1 Cl3 159.20(13) no . . . .
C3 Ta1 Ni1 C1 -83.66(13) no . . . .
C3 Ta1 Ni1 C2 -44.95(13) no . . . .
C3 Ta1 Ni1 C3 0.00(13) no . . . .
C3 Ta1 Ni1 C4 40.55(13) no . . . .
Ni1 Ta1 C4 Ni1 0.000(14) no . . . .
Ni1 Ta1 C4 C3 61.44(17) no . . . .
Ni1 Ta1 C4 C9 -136.8(4) no . . . .
C4 Ta1 Ni1 Cl3 118.65(14) no . . . .
C4 Ta1 Ni1 C1 -124.21(14) no . . . .
C4 Ta1 Ni1 C2 -85.50(14) no . . . .
C4 Ta1 Ni1 C3 -40.55(14) no . . . .
C4 Ta1 Ni1 C4 -0.00(14) no . . . .
Cl1 Ta1 C1 Ni1 138.79(6) no . . . .
Cl1 Ta1 C1 C2 78.91(19) no . . . .
Cl1 Ta1 C1 C5 -91.2(3) no . . . .
Cl1 Ta1 C2 Ni1 159.55(8) no . . . .
Cl1 Ta1 C2 C1 -105.06(14) no . . . .
Cl1 Ta1 C2 C3 86.22(14) no . . . .
Cl1 Ta1 C3 Ni1 -169.82(9) no . . . .
Cl1 Ta1 C3 C2 -95.06(14) no . . . .
Cl1 Ta1 C3 C4 98.11(15) no . . . .
Cl1 Ta1 C4 Ni1 -145.07(8) no . . . .
Cl1 Ta1 C4 C3 -83.63(19) no . . . .
Cl1 Ta1 C4 C9 78.2(3) no . . . .
Cl2 Ta1 Cl3 Ni1 178.80(5) no . . . .
Cl2 Ta1 C1 Ni1 -124.46(9) no . . . .
Cl2 Ta1 C1 C2 175.67(9) no . . . .
Cl2 Ta1 C1 C5 5.6(4) no . . . .
Cl2 Ta1 C4 Ni1 122.54(12) no . . . .
Cl2 Ta1 C4 C3 -176.02(9) no . . . .
Cl2 Ta1 C4 C9 -14.2(4) no . . . .
Cl3 Ta1 C1 Ni1 -45.54(7) no . . . .
Cl3 Ta1 C1 C2 -105.41(18) no . . . .
Cl3 Ta1 C1 C5 84.5(3) no . . . .
C1 Ta1 Cl3 Ni1 48.00(10) no . . . .
Cl3 Ta1 C2 Ni1 -19.29(9) no . . . .
Cl3 Ta1 C2 C1 76.10(14) no . . . .
Cl3 Ta1 C2 C3 -92.62(14) no . . . .
C2 Ta1 Cl3 Ni1 17.39(9) no . . . .
Cl3 Ta1 C3 Ni1 16.68(10) no . . . .
Cl3 Ta1 C3 C2 91.44(14) no . . . .
Cl3 Ta1 C3 C4 -75.38(15) no . . . .
C3 Ta1 Cl3 Ni1 -14.94(10) no . . . .
Cl3 Ta1 C4 Ni1 44.74(9) no . . . .
Cl3 Ta1 C4 C3 106.18(18) no . . . .
Cl3 Ta1 C4 C9 -92.0(3) no . . . .
C4 Ta1 Cl3 Ni1 -46.00(13) no . . . .
C1 Ta1 C2 Ni1 -95.4(3) no . . . .
C1 Ta1 C2 C1 -0.0(2) no . . . .
C1 Ta1 C2 C3 -168.7(3) no . . . .
C2 Ta1 C1 Ni1 59.9(2) no . . . .
C2 Ta1 C1 C2 -0.00(16) no . . . .
C2 Ta1 C1 C5 -170.1(5) no . . . .
C1 Ta1 C3 Ni1 -68.17(15) no . . . .
C1 Ta1 C3 C2 6.59(15) no . . . .
C1 Ta1 C3 C4 -160.2(2) no . . . .
C3 Ta1 C1 Ni1 53.20(11) no . . . .
C3 Ta1 C1 C2 -6.67(15) no . . . .
C3 Ta1 C1 C5 -176.8(4) no . . . .
C1 Ta1 C4 Ni1 -43.80(14) no . . . .
C1 Ta1 C4 C3 17.6(2) no . . . .
C1 Ta1 C4 C9 179.4(3) no . . . .
C4 Ta1 C1 Ni1 42.79(13) no . . . .
C4 Ta1 C1 C2 -17.1(2) no . . . .
C4 Ta1 C1 C5 172.8(3) no . . . .
C2 Ta1 C3 Ni1 -74.8(2) no . . . .
C2 Ta1 C3 C2 0.00(16) no . . . .
C2 Ta1 C3 C4 -166.8(3) no . . . .
C3 Ta1 C2 Ni1 73.3(2) no . . . .
C3 Ta1 C2 C1 168.7(3) no . . . .
C3 Ta1 C2 C3 0.00(16) no . . . .
C2 Ta1 C4 Ni1 -53.69(12) no . . . .
C2 Ta1 C4 C3 7.75(16) no . . . .
C2 Ta1 C4 C9 169.5(4) no . . . .
C4 Ta1 C2 Ni1 65.55(14) no . . . .
C4 Ta1 C2 C1 160.9(2) no . . . .
C4 Ta1 C2 C3 -7.78(16) no . . . .
C3 Ta1 C4 Ni1 -61.4(2) no . . . .
C3 Ta1 C4 C3 0.00(17) no . . . .
C3 Ta1 C4 C9 161.8(5) no . . . .
C4 Ta1 C3 Ni1 92.1(3) no . . . .
C4 Ta1 C3 C2 166.8(3) no . . . .
C4 Ta1 C3 C4 0.0(2) no . . . .
Ta1 Ni1 Cl3 Ta1 -0.000(19) no . . . .
Ta1 Ni1 C1 Ta1 -0.000(16) no . . . .
Ta1 Ni1 C1 C2 108.22(18) no . . . .
Ta1 Ni1 C1 C5 -134.8(3) no . . . .
Ta1 Ni1 C2 Ta1 0.000(18) no . . . .
Ta1 Ni1 C2 C1 -51.01(14) no . . . .
Ta1 Ni1 C2 C3 80.68(14) no . . . .
Ta1 Ni1 C3 Ta1 -0.000(16) no . . . .
Ta1 Ni1 C3 C2 -81.89(13) no . . . .
Ta1 Ni1 C3 C4 52.48(12) no . . . .
Ta1 Ni1 C4 Ta1 0.000(11) no . . . .
Ta1 Ni1 C4 C3 -105.64(17) no . . . .
Ta1 Ni1 C4 C9 139.9(4) no . . . .
Cl3 Ni1 C1 Ta1 51.28(9) no . . . .
Cl3 Ni1 C1 C2 159.50(15) no . . . .
Cl3 Ni1 C1 C5 -83.5(3) no . . . .
C1 Ni1 Cl3 Ta1 -42.64(11) no . . . .
Cl3 Ni1 C2 Ta1 25.83(14) no . . . .
Cl3 Ni1 C2 C1 -25.2(3) no . . . .
Cl3 Ni1 C2 C3 106.50(13) no . . . .
C2 Ni1 Cl3 Ta1 -27.53(16) no . . . .
Cl3 Ni1 C3 Ta1 -22.47(13) no . . . .
Cl3 Ni1 C3 C2 -104.36(16) no . . . .
Cl3 Ni1 C3 C4 30.0(2) no . . . .
C3 Ni1 Cl3 Ta1 23.84(14) no . . . .
Cl3 Ni1 C4 Ta1 -50.31(10) no . . . .
Cl3 Ni1 C4 C3 -155.95(13) no . . . .
Cl3 Ni1 C4 C9 89.6(3) no . . . .
C4 Ni1 Cl3 Ta1 42.09(10) no . . . .
Cl3 Ni1 C13 N1 170.0(2) no . . . .
Cl3 Ni1 C13 N2 -21.5(3) no . . . .
C13 Ni1 Cl3 Ta1 174.74(12) no . . . .
C1 Ni1 C2 Ta1 51.0(2) no . . . .
C1 Ni1 C2 C1 -0.00(18) no . . . .
C1 Ni1 C2 C3 131.7(3) no . . . .
C2 Ni1 C1 Ta1 -108.2(3) no . . . .
C2 Ni1 C1 C2 -0.0(2) no . . . .
C2 Ni1 C1 C5 117.0(4) no . . . .
C1 Ni1 C3 Ta1 53.01(13) no . . . .
C1 Ni1 C3 C2 -28.88(16) no . . . .
C1 Ni1 C3 C4 105.49(19) no . . . .
C3 Ni1 C1 Ta1 -76.66(16) no . . . .
C3 Ni1 C1 C2 31.56(18) no . . . .
C3 Ni1 C1 C5 148.5(3) no . . . .
C1 Ni1 C4 Ta1 39.21(13) no . . . .
C1 Ni1 C4 C3 -66.44(16) no . . . .
C1 Ni1 C4 C9 179.1(3) no . . . .
C4 Ni1 C1 Ta1 -39.37(13) no . . . .
C4 Ni1 C1 C2 68.85(18) no . . . .
C4 Ni1 C1 C5 -174.2(3) no . . . .
C1 Ni1 C13 N1 50.2(4) no . . . .
C1 Ni1 C13 N2 -141.2(2) no . . . .
C13 Ni1 C1 Ta1 -179.77(15) no . . . .
C13 Ni1 C1 C2 -71.6(2) no . . . .
C13 Ni1 C1 C5 45.4(4) no . . . .
C2 Ni1 C3 Ta1 81.9(2) no . . . .
C2 Ni1 C3 C2 -0.00(17) no . . . .
C2 Ni1 C3 C4 134.4(3) no . . . .
C3 Ni1 C2 Ta1 -80.7(2) no . . . .
C3 Ni1 C2 C1 -131.7(3) no . . . .
C3 Ni1 C2 C3 0.00(19) no . . . .
C2 Ni1 C4 Ta1 75.89(14) no . . . .
C2 Ni1 C4 C3 -29.75(15) no . . . .
C2 Ni1 C4 C9 -144.2(4) no . . . .
C4 Ni1 C2 Ta1 -52.77(12) no . . . .
C4 Ni1 C2 C1 -103.8(2) no . . . .
C4 Ni1 C2 C3 27.91(15) no . . . .
C2 Ni1 C13 N1 10.2(3) no . . . .
C2 Ni1 C13 N2 178.7(2) no . . . .
C13 Ni1 C2 Ta1 -176.26(12) no . . . .
C13 Ni1 C2 C1 132.73(18) no . . . .
C13 Ni1 C2 C3 -95.58(19) no . . . .
C3 Ni1 C4 Ta1 105.6(2) no . . . .
C3 Ni1 C4 C3 0.00(17) no . . . .
C3 Ni1 C4 C9 -114.5(4) no . . . .
C4 Ni1 C3 Ta1 -52.5(2) no . . . .
C4 Ni1 C3 C2 -134.4(3) no . . . .
C4 Ni1 C3 C4 0.00(16) no . . . .
C3 Ni1 C13 N1 -35.4(3) no . . . .
C3 Ni1 C13 N2 133.1(2) no . . . .
C13 Ni1 C3 Ta1 -174.38(13) no . . . .
C13 Ni1 C3 C2 103.73(18) no . . . .
C13 Ni1 C3 C4 -121.90(18) no . . . .
C4 Ni1 C13 N1 -77.1(3) no . . . .
C4 Ni1 C13 N2 91.4(3) no . . . .
C13 Ni1 C4 Ta1 -174.71(15) no . . . .
C13 Ni1 C4 C3 79.6(2) no . . . .
C13 Ni1 C4 C9 -34.8(4) no . . . .
C13 N1 C14 C15 1.6(4) no . . . .
C14 N1 C13 Ni1 168.3(3) no . . . .
C14 N1 C13 N2 -2.3(4) no . . . .
C13 N1 C16 C17 98.7(4) no . . . .
C13 N1 C16 C21 -82.9(5) no . . . .
C16 N1 C13 Ni1 -20.6(5) no . . . .
C16 N1 C13 N2 168.9(3) no . . . .
C14 N1 C16 C17 -91.2(4) no . . . .
C14 N1 C16 C21 87.2(4) no . . . .
C16 N1 C14 C15 -169.6(3) no . . . .
C13 N2 C15 C14 -1.3(4) no . . . .
C15 N2 C13 Ni1 -168.9(3) no . . . .
C15 N2 C13 N1 2.1(4) no . . . .
C13 N2 C28 C29 -112.5(4) no . . . .
C13 N2 C28 C33 69.7(5) no . . . .
C28 N2 C13 Ni1 14.2(5) no . . . .
C28 N2 C13 N1 -174.8(3) no . . . .
C15 N2 C28 C29 70.9(5) no . . . .
C15 N2 C28 C33 -106.9(4) no . . . .
C28 N2 C15 C14 175.7(3) no . . . .
Ta1 C1 C2 Ta1 0.000(10) no . . . .
Ta1 C1 C2 Ni1 67.31(16) no . . . .
Ta1 C1 C2 C3 12.7(4) no . . . .
Ta1 C1 C5 C6 21.5(5) no . . . .
Ta1 C1 C5 C7 141.7(3) no . . . .
Ta1 C1 C5 C8 -96.1(4) no . . . .
Ni1 C1 C2 Ta1 -67.31(16) no . . . .
Ni1 C1 C2 Ni1 0.00(3) no . . . .
Ni1 C1 C2 C3 -54.6(3) no . . . .
Ni1 C1 C5 C6 129.1(3) no . . . .
Ni1 C1 C5 C7 -110.7(3) no . . . .
Ni1 C1 C5 C8 11.5(5) no . . . .
C2 C1 C5 C6 -146.3(4) no . . . .
C2 C1 C5 C7 -26.1(5) no . . . .
C2 C1 C5 C8 96.1(4) no . . . .
C5 C1 C2 Ta1 171.2(5) no . . . .
C5 C1 C2 Ni1 -121.5(4) no . . . .
C5 C1 C2 C3 -176.1(3) no . . . .
Ta1 C2 C3 Ta1 -0.000(10) no . . . .
Ta1 C2 C3 Ni1 69.35(8) no . . . .
Ta1 C2 C3 C4 12.3(3) no . . . .
Ni1 C2 C3 Ta1 -69.35(9) no . . . .
Ni1 C2 C3 Ni1 0.00(2) no . . . .
Ni1 C2 C3 C4 -57.1(3) no . . . .
C1 C2 C3 Ta1 -10.1(3) no . . . .
C1 C2 C3 Ni1 59.2(4) no . . . .
C1 C2 C3 C4 2.1(6) no . . . .
Ta1 C3 C4 Ta1 0.000(17) no . . . .
Ta1 C3 C4 Ni1 69.80(15) no . . . .
Ta1 C3 C4 C9 -164.7(5) no . . . .
Ni1 C3 C4 Ta1 -69.80(15) no . . . .
Ni1 C3 C4 Ni1 0.000(15) no . . . .
Ni1 C3 C4 C9 125.5(3) no . . . .
C2 C3 C4 Ta1 -15.4(4) no . . . .
C2 C3 C4 Ni1 54.4(4) no . . . .
C2 C3 C4 C9 179.8(3) no . . . .
Ta1 C4 C9 C10 153.5(3) no . . . .
Ta1 C4 C9 C11 32.2(5) no . . . .
Ta1 C4 C9 C12 -86.6(4) no . . . .
Ni1 C4 C9 C10 37.2(5) no . . . .
Ni1 C4 C9 C11 -84.2(4) no . . . .
Ni1 C4 C9 C12 157.0(3) no . . . .
C3 C4 C9 C10 -48.5(5) no . . . .
C3 C4 C9 C11 -169.8(3) no . . . .
C3 C4 C9 C12 71.3(5) no . . . .
N1 C14 C15 N2 -0.2(4) no . . . .
N1 C16 C17 C18 -174.7(3) no . . . .
N1 C16 C17 C22 7.5(6) no . . . .
N1 C16 C21 C20 175.5(3) no . . . .
N1 C16 C21 C25 -7.5(6) no . . . .
C17 C16 C21 C20 -6.1(6) no . . . .
C17 C16 C21 C25 170.8(4) no . . . .
C21 C16 C17 C18 6.9(6) no . . . .
C21 C16 C17 C22 -170.9(4) no . . . .
C16 C17 C18 C19 -2.7(6) no . . . .
C16 C17 C22 C23 -155.9(4) no . . . .
C16 C17 C22 C24 82.5(5) no . . . .
C18 C17 C22 C23 26.4(6) no . . . .
C18 C17 C22 C24 -95.3(5) no . . . .
C22 C17 C18 C19 175.2(4) no . . . .
C17 C18 C19 C20 -2.1(7) no . . . .
C18 C19 C20 C21 3.0(7) no . . . .
C19 C20 C21 C16 1.0(6) no . . . .
C19 C20 C21 C25 -176.0(4) no . . . .
C16 C21 C25 C26 155.8(4) no . . . .
C16 C21 C25 C27 -81.7(5) no . . . .
C20 C21 C25 C26 -27.3(6) no . . . .
C20 C21 C25 C27 95.2(4) no . . . .
N2 C28 C29 C30 176.1(3) no . . . .
N2 C28 C29 C34 -6.5(6) no . . . .
N2 C28 C33 C32 -177.0(3) no . . . .
N2 C28 C33 C37 3.1(6) no . . . .
C29 C28 C33 C32 5.3(6) no . . . .
C29 C28 C33 C37 -174.6(3) no . . . .
C33 C28 C29 C30 -6.2(6) no . . . .
C33 C28 C29 C34 171.1(3) no . . . .
C28 C29 C30 C31 2.5(6) no . . . .
C28 C29 C34 C35 -100.5(4) no . . . .
C28 C29 C34 C36 138.0(4) no . . . .
C30 C29 C34 C35 76.7(5) no . . . .
C30 C29 C34 C36 -44.8(5) no . . . .
C34 C29 C30 C31 -175.0(4) no . . . .
C29 C30 C31 C32 1.9(7) no . . . .
C30 C31 C32 C33 -2.9(7) no . . . .
C31 C32 C33 C28 -0.7(6) no . . . .
C31 C32 C33 C37 179.2(4) no . . . .
C28 C33 C37 C38 -161.8(3) no . . . .
C28 C33 C37 C39 74.2(4) no . . . .
C32 C33 C37 C38 18.3(5) no . . . .
C32 C33 C37 C39 -105.7(4) no . . . .
C41 C40 C45 C44 1.1(10) no . . . .
C45 C40 C41 C42 -0.0(10) no . . . .
C40 C41 C42 C43 -1.5(10) no . . . .
C41 C42 C43 C44 1.9(10) no . . . .
C42 C43 C44 C45 -0.8(10) no . . . .
C43 C44 C45 C40 -0.7(10) no . . . .
C47 C46 C48 C47 0.7(7) no . . 7_575 7_575
C48 C46 C47 C48 -0.7(7) no 7_575 . . .
C46 C47 C48 C46 0.7(7) no . . . 7_575

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Ta1 C6 3.471(4) no . .
Ta1 C11 3.565(5) no . .
Ni1 C8 3.463(4) no . .
Ni1 C16 3.487(4) no . .
Ni1 C28 3.395(4) no . .
Cl3 C28 3.418(4) no . .
Cl3 C32 3.471(5) no . .
Cl3 C33 3.212(4) no . .
N1 C22 2.926(5) no . .
N1 C24 3.491(5) no . .
N1 C25 2.900(5) no . .
N1 C27 3.456(6) no . .
N1 C28 3.559(5) no . .
N2 C16 3.556(5) no . .
N2 C34 2.948(6) no . .
N2 C37 2.899(5) no . .
N2 C39 3.272(6) no . .
C2 C7 2.987(6) no . .
C2 C8 3.438(6) no . .
C2 C16 3.430(6) no . .
C2 C17 3.538(6) no . .
C3 C10 3.074(6) no . .
C3 C12 3.189(7) no . .
C3 C17 3.519(7) no . .
C13 C17 3.423(5) no . .
C13 C21 3.280(6) no . .
C13 C25 3.472(6) no . .
C13 C29 3.510(6) no . .
C13 C33 3.193(5) no . .
C13 C37 3.248(5) no . .
C14 C17 3.382(6) no . .
C14 C21 3.324(6) no . .
C14 C22 3.531(6) no . .
C14 C24 3.496(6) no . .
C14 C25 3.433(6) no . .
C14 C27 3.375(6) no . .
C14 C28 3.584(6) no . .
C15 C16 3.584(6) no . .
C15 C29 3.207(7) no . .
C15 C33 3.457(5) no . .
C15 C34 3.251(7) no . .
C15 C39 3.527(6) no . .
C16 C19 2.751(6) no . .
C16 C24 3.302(6) no . .
C16 C27 3.307(6) no . .
C17 C20 2.813(6) no . .
C18 C21 2.808(6) no . .
C18 C23 2.924(7) no . .
C18 C24 3.403(7) no . .
C20 C26 2.925(6) no . .
C20 C27 3.392(7) no . .
C28 C31 2.756(6) no . .
C28 C35 3.448(6) no . .
C28 C39 3.235(7) no . .
C29 C32 2.797(5) no . .
C30 C33 2.796(6) no . .
C30 C35 3.186(6) no . .
C30 C36 2.991(6) no . .
C32 C38 2.894(7) no . .
C32 C39 3.479(8) no . .
C40 C43 2.730(10) no . .
C41 C44 2.764(9) no . .
C42 C45 2.759(11) no . .
C46 C46 2.762(8) no . 7_575
C47 C47 2.766(8) no . 7_575
C48 C48 2.766(8) no . 7_575
Cl2 C14 3.570(4) no . 4_575
Cl2 C15 3.434(4) no . 4_575
C6 C31 3.594(6) no . 1_545
C14 Cl2 3.570(4) no . 4_574
C15 Cl2 3.434(4) no . 4_574
C31 C6 3.594(6) no . 1_565
Ta1 H6B 3.1492 no . .
Ta1 H6C 3.4112 no . .
Ta1 H11B 3.2212 no . .
Ta1 H11C 3.5778 no . .
Ni1 H8B 3.1431 no . .
Ni1 H8C 3.3135 no . .
Ni1 H10B 3.3057 no . .
Ni1 H37 3.0789 no . .
Cl1 H6C 3.5561 no . .
Cl1 H12C 3.1341 no . .
Cl2 H6B 3.3610 no . .
Cl3 H8C 3.0997 no . .
Cl3 H11C 3.2587 no . .
Cl3 H37 3.3717 no . .
Cl3 H38C 3.2616 no . .
N1 H15 3.1179 no . .
N1 H22 2.5624 no . .
N1 H24B 3.0097 no . .
N1 H25 2.5341 no . .
N1 H27C 2.9745 no . .
N1 H37 3.3961 no . .
N2 H14 3.1232 no . .
N2 H25 3.3056 no . .
N2 H34 2.4942 no . .
N2 H35C 3.4707 no . .
N2 H37 2.6131 no . .
N2 H39B 2.7062 no . .
C1 H6A 3.3272 no . .
C1 H6B 2.6554 no . .
C1 H6C 2.6554 no . .
C1 H7A 3.3658 no . .
C1 H7B 2.7197 no . .
C1 H7C 2.7198 no . .
C1 H8A 3.3320 no . .
C1 H8B 2.6634 no . .
C1 H8C 2.6634 no . .
C1 H3 3.3358 no . .
C2 H7B 3.0421 no . .
C2 H7C 2.7678 no . .
C2 H8B 3.2422 no . .
C3 H10B 3.2629 no . .
C3 H10C 2.8026 no . .
C3 H12B 2.9101 no . .
C3 H12C 3.4640 no . .
C3 H22 3.1510 no . .
C3 H23C 3.0644 no . .
C4 H10A 3.3590 no . .
C4 H10B 2.7170 no . .
C4 H10C 2.7169 no . .
C4 H11A 3.3213 no . .
C4 H11B 2.6575 no . .
C4 H11C 2.6577 no . .
C4 H12A 3.3217 no . .
C4 H12B 2.6544 no . .
C4 H12C 2.6544 no . .
C4 H2 3.3676 no . .
C5 H2 2.8000 no . .
C6 H7A 2.6964 no . .
C6 H7B 2.6859 no . .
C6 H7C 3.3549 no . .
C6 H8A 2.7008 no . .
C6 H8B 3.3468 no . .
C6 H8C 2.6567 no . .
C7 H6A 2.6809 no . .
C7 H6B 3.3545 no . .
C7 H6C 2.7027 no . .
C7 H8A 2.6961 no . .
C7 H8B 2.7333 no . .
C7 H8C 3.3678 no . .
C7 H26B 3.3745 no . .
C7 H2 2.6832 no . .
C8 H6A 2.6986 no . .
C8 H6B 2.6592 no . .
C8 H6C 3.3467 no . .
C8 H7A 2.7087 no . .
C8 H7B 3.3681 no . .
C8 H7C 2.7197 no . .
C8 H26B 2.8038 no . .
C8 H37 3.1326 no . .
C8 H38A 3.3825 no . .
C8 H38C 3.2501 no . .
C8 H2 3.5879 no . .
C9 H3 2.7400 no . .
C10 H11A 2.6685 no . .
C10 H11B 3.3496 no . .
C10 H11C 2.7048 no . .
C10 H12A 2.6750 no . .
C10 H12B 2.6962 no . .
C10 H12C 3.3519 no . .
C10 H22 3.0608 no . .
C10 H34 3.5069 no . .
C10 H36B 2.9760 no . .
C10 H3 2.8608 no . .
C11 H10A 2.6829 no . .
C11 H10B 2.6960 no . .
C11 H10C 3.3477 no . .
C11 H12A 2.6976 no . .
C11 H12B 3.3465 no . .
C11 H12C 2.6761 no . .
C11 H36B 3.1306 no . .
C12 H10A 2.6901 no . .
C12 H10B 3.3526 no . .
C12 H10C 2.6792 no . .
C12 H11A 2.6982 no . .
C12 H11B 2.6682 no . .
C12 H11C 3.3493 no . .
C12 H3 3.1259 no . .
C13 H8B 3.5778 no . .
C13 H10B 3.3921 no . .
C13 H14 3.2073 no . .
C13 H15 3.1961 no . .
C13 H22 3.0806 no . .
C13 H25 2.7702 no . .
C13 H34 3.2964 no . .
C13 H37 2.5488 no . .
C13 H39B 3.4018 no . .
C13 H3 3.5196 no . .
C14 H22 3.1890 no . .
C14 H24B 2.7055 no . .
C14 H25 3.0848 no . .
C14 H27C 2.5824 no . .
C14 H34 3.5017 no . .
C14 H39B 3.2889 no . .
C15 H25 3.5038 no . .
C15 H27C 3.4022 no . .
C15 H34 2.6704 no . .
C15 H35C 3.0208 no . .
C15 H37 3.5334 no . .
C15 H39B 2.6642 no . .
C16 H14 2.8139 no . .
C16 H18 3.2553 no . .
C16 H20 3.2571 no . .
C16 H22 2.6652 no . .
C16 H24B 3.0636 no . .
C16 H25 2.6757 no . .
C16 H27C 3.0692 no . .
C16 H2 2.9785 no . .
C16 H3 3.4835 no . .
C17 H14 3.5106 no . .
C17 H19 3.2722 no . .
C17 H23A 3.3855 no . .
C17 H23B 2.7574 no . .
C17 H23C 2.7575 no . .
C17 H24A 3.3587 no . .
C17 H24B 2.7078 no . .
C17 H24C 2.7078 no . .
C17 H2 3.0080 no . .
C17 H3 2.9736 no . .
C18 H20 3.2606 no . .
C18 H22 3.2806 no . .
C18 H23B 2.7037 no . .
C18 H23C 3.0026 no . .
C18 H24C 3.2113 no . .
C18 H2 3.0788 no . .
C18 H3 3.5686 no . .
C19 H7C 3.4325 no . .
C19 H2 3.1956 no . .
C20 H7C 3.0042 no . .
C20 H18 3.2615 no . .
C20 H25 3.2712 no . .
C20 H26B 3.0136 no . .
C20 H26C 2.7026 no . .
C20 H27B 3.1987 no . .
C20 H2 3.2807 no . .
C21 H7C 3.3589 no . .
C21 H8B 3.3970 no . .
C21 H14 3.5334 no . .
C21 H19 3.2749 no . .
C21 H26A 3.3951 no . .
C21 H26B 2.7707 no . .
C21 H26C 2.7706 no . .
C21 H27A 3.3624 no . .
C21 H27B 2.7105 no . .
C21 H27C 2.7106 no . .
C21 H2 3.2010 no . .
C22 H10C 3.0556 no . .
C22 H18 2.6949 no . .
C22 H3 2.8376 no . .
C23 H10C 3.0451 no . .
C23 H18 2.5716 no . .
C23 H24A 2.6425 no . .
C23 H24B 3.3477 no . .
C23 H24C 2.7154 no . .
C23 H3 2.8317 no . .
C24 H14 3.2174 no . .
C24 H18 3.5082 no . .
C24 H23A 2.6538 no . .
C24 H23B 2.6969 no . .
C24 H23C 3.3510 no . .
C25 H8B 3.0747 no . .
C25 H20 2.6779 no . .
C25 H37 3.3429 no . .
C25 H39A 3.4565 no . .
C25 H39B 3.5743 no . .
C26 H8A 3.5828 no . .
C26 H8B 2.8919 no . .
C26 H20 2.5715 no . .
C26 H27A 2.6320 no . .
C26 H27B 2.7214 no . .
C26 H27C 3.3429 no . .
C27 H14 3.2840 no . .
C27 H20 3.4836 no . .
C27 H26A 2.6455 no . .
C27 H26B 3.3465 no . .
C27 H26C 2.7016 no . .
C27 H39B 3.5584 no . .
C28 H15 2.7819 no . .
C28 H30 3.2464 no . .
C28 H32 3.2502 no . .
C28 H34 2.6333 no . .
C28 H35C 3.2725 no . .
C28 H37 2.7046 no . .
C28 H39B 2.9727 no . .
C28 H39C 3.5364 no . .
C29 H15 3.2422 no . .
C29 H31 3.2782 no . .
C29 H35A 3.3393 no . .
C29 H35B 2.6785 no . .
C29 H35C 2.6784 no . .
C29 H36A 3.3796 no . .
C29 H36B 2.7490 no . .
C29 H36C 2.7487 no . .
C30 H32 3.2375 no . .
C30 H34 3.3172 no . .
C30 H35B 2.9159 no . .
C30 H35C 3.5073 no . .
C30 H36B 3.1850 no . .
C30 H36C 2.7191 no . .
C32 H30 3.2392 no . .
C32 H37 3.2329 no . .
C32 H38B 2.7083 no . .
C32 H38C 2.9221 no . .
C32 H39C 3.3309 no . .
C33 H31 3.2729 no . .
C33 H38A 3.3905 no . .
C33 H38B 2.7627 no . .
C33 H38C 2.7626 no . .
C33 H39A 3.3571 no . .
C33 H39B 2.7023 no . .
C33 H39C 2.7022 no . .
C34 H10B 3.1305 no . .
C34 H15 3.1748 no . .
C34 H30 2.6610 no . .
C35 H15 3.1084 no . .
C35 H30 3.1679 no . .
C35 H36A 2.6728 no . .
C35 H36B 3.3537 no . .
C35 H36C 2.6963 no . .
C36 H10A 3.5649 no . .
C36 H10B 2.9786 no . .
C36 H11C 3.4919 no . .
C36 H30 2.7026 no . .
C36 H35A 2.6566 no . .
C36 H35B 2.7173 no . .
C36 H35C 3.3513 no . .
C37 H8B 3.4241 no . .
C37 H8C 3.4005 no . .
C37 H25 3.1039 no . .
C37 H32 2.6770 no . .
C38 H8B 3.5380 no . .
C38 H8C 3.0143 no . .
C38 H32 2.5170 no . .
C38 H39A 2.6467 no . .
C38 H39B 3.3497 no . .
C38 H39C 2.7423 no . .
C39 H25 3.0046 no . .
C39 H38A 2.6594 no . .
C39 H38B 2.7239 no . .
C39 H38C 3.3529 no . .
C40 H42 3.2463 no . .
C40 H44 3.2217 no . .
C41 H43 3.2994 no . .
C41 H45 3.2011 no . .
C42 H40 3.2519 no . .
C42 H44 3.2414 no . .
C43 H41 3.2955 no . .
C43 H45 3.2262 no . .
C44 H40 3.2138 no . .
C44 H42 3.2455 no . .
C45 H41 3.2118 no . .
C45 H43 3.2240 no . .
C46 H47 3.2565 no . 7_575
C46 H48 3.2486 no . .
C47 H46 3.2561 no . 7_575
C47 H48 3.2489 no . 7_575
C48 H46 3.2490 no . .
C48 H47 3.2496 no . 7_575
H6A H7A 2.5008 no . .
H6A H7B 2.9501 no . .
H6A H7C 3.5802 no . .
H6A H8A 2.5348 no . .
H6A H8B 3.5996 no . .
H6A H8C 2.9563 no . .
H6B H7A 3.5835 no . .
H6B H7B 3.5861 no . .
H6B H8A 2.9632 no . .
H6B H8B 3.5490 no . .
H6B H8C 2.4453 no . .
H6C H7A 2.9978 no . .
H6C H7B 2.5131 no . .
H6C H7C 3.5916 no . .
H6C H8C 3.5481 no . .
H7A H8A 2.5119 no . .
H7A H8B 3.0197 no . .
H7A H8C 3.5915 no . .
H7A H26B 3.2931 no . .
H7B H8A 3.5890 no . .
H7B H2 2.7467 no . .
H7C H8A 2.9805 no . .
H7C H8B 2.5640 no . .
H7C H20 3.0254 no . .
H7C H26B 2.8328 no . .
H7C H2 2.2139 no . .
H8A H26B 2.6775 no . .
H8A H38A 3.3730 no . .
H8A H38C 3.5406 no . .
H8B H25 2.6598 no . .
H8B H26A 3.2685 no . .
H8B H26B 2.1362 no . .
H8B H37 2.5668 no . .
H8B H38A 3.2677 no . .
H8B H38C 3.3718 no . .
H8B H2 3.2555 no . .
H8C H26B 3.5724 no . .
H8C H37 2.8245 no . .
H8C H38A 2.9554 no . .
H8C H38C 2.4417 no . .
H10A H11A 2.4780 no . .
H10A H11B 3.5695 no . .
H10A H11C 2.9892 no . .
H10A H12A 2.4921 no . .
H10A H12B 2.9900 no . .
H10A H12C 3.5785 no . .
H10A H36A 3.4384 no . .
H10A H36B 2.8799 no . .
H10B H11A 2.9546 no . .
H10B H11B 3.5967 no . .
H10B H11C 2.5311 no . .
H10B H12A 3.5755 no . .
H10B H12B 3.5862 no . .
H10B H22 3.0142 no . .
H10B H34 2.5867 no . .
H10B H36A 3.1895 no . .
H10B H36B 2.3257 no . .
H10B H3 3.1845 no . .
H10C H11A 3.5626 no . .
H10C H11C 3.5960 no . .
H10C H12A 2.9423 no . .
H10C H12B 2.5032 no . .
H10C H12C 3.5805 no . .
H10C H22 2.2850 no . .
H10C H23A 2.8441 no . .
H10C H23C 2.8103 no . .
H10C H3 2.3082 no . .
H11A H12A 2.5276 no . .
H11A H12B 3.5929 no . .
H11A H12C 2.9744 no . .
H11A H36B 3.0123 no . .
H11B H12A 2.9620 no . .
H11B H12B 3.5599 no . .
H11B H12C 2.4724 no . .
H11C H12A 3.5969 no . .
H11C H12C 3.5665 no . .
H11C H36B 2.5414 no . .
H12B H23C 3.1467 no . .
H12B H3 2.6173 no . .
H12C H3 3.5955 no . .
H14 H15 2.4715 no . .
H14 H22 3.5021 no . .
H14 H24B 2.2991 no . .
H14 H25 3.5658 no . .
H14 H27C 2.3668 no . .
H15 H34 2.7713 no . .
H15 H35A 3.5806 no . .
H15 H35C 2.3511 no . .
H15 H39B 2.7984 no . .
H18 H19 2.3164 no . .
H18 H22 3.5369 no . .
H18 H23A 3.5087 no . .
H18 H23B 2.0998 no . .
H18 H23C 2.6627 no . .
H18 H24C 3.1880 no . .
H18 H2 3.5846 no . .
H19 H20 2.3330 no . .
H20 H25 3.5253 no . .
H20 H26A 3.5052 no . .
H20 H26B 2.6829 no . .
H20 H26C 2.0927 no . .
H20 H27B 3.1608 no . .
H22 H23A 2.3668 no . .
H22 H23B 2.8704 no . .
H22 H23C 2.3687 no . .
H22 H24A 2.3894 no . .
H22 H24B 2.3692 no . .
H22 H24C 2.8798 no . .
H22 H3 2.4783 no . .
H23A H24A 2.4239 no . .
H23A H24B 3.5369 no . .
H23A H24C 2.9779 no . .
H23A H3 3.3327 no . .
H23B H24A 2.9336 no . .
H23B H24C 2.5483 no . .
H23B H3 3.5759 no . .
H23C H24A 3.5388 no . .
H23C H3 2.1272 no . .
H25 H26A 2.3604 no . .
H25 H26B 2.3588 no . .
H25 H26C 2.8647 no . .
H25 H27A 2.3833 no . .
H25 H27B 2.8726 no . .
H25 H27C 2.3563 no . .
H25 H37 2.3662 no . .
H25 H39A 2.7577 no . .
H25 H39B 2.7690 no . .
H26A H27A 2.4071 no . .
H26A H27B 2.9794 no . .
H26A H27C 3.5249 no . .
H26A H39A 3.1677 no . .
H26B H27A 3.5266 no . .
H26C H27A 2.9297 no . .
H26C H27B 2.5633 no . .
H27A H39A 3.0524 no . .
H27A H39B 3.2601 no . .
H27C H39B 3.3390 no . .
H30 H31 2.3149 no . .
H30 H34 3.5862 no . .
H30 H35B 2.7049 no . .
H30 H36A 3.5804 no . .
H30 H36B 3.0027 no . .
H30 H36C 2.1458 no . .
H31 H32 2.3202 no . .
H32 H37 3.4702 no . .
H32 H38A 3.4685 no . .
H32 H38B 2.1004 no . .
H32 H38C 2.5314 no . .
H32 H39C 3.3556 no . .
H34 H35A 2.3888 no . .
H34 H35B 2.8775 no . .
H34 H35C 2.3664 no . .
H34 H36A 2.3677 no . .
H34 H36B 2.3734 no . .
H34 H36C 2.8718 no . .
H35A H36A 2.4535 no . .
H35A H36B 3.5543 no . .
H35A H36C 2.9390 no . .
H35B H36A 2.9942 no . .
H35B H36C 2.5440 no . .
H35C H36A 3.5550 no . .
H37 H38A 2.3555 no . .
H37 H38B 2.8577 no . .
H37 H38C 2.3447 no . .
H37 H39A 2.3768 no . .
H37 H39B 2.3419 no . .
H37 H39C 2.8646 no . .
H38A H39A 2.4256 no . .
H38A H39B 3.5347 no . .
H38A H39C 3.0000 no . .
H38B H39A 2.9532 no . .
H38B H39C 2.5976 no . .
H38C H39A 3.5366 no . .
H40 H41 2.2568 no . .
H40 H45 2.2896 no . .
H41 H42 2.4405 no . .
H42 H43 2.3385 no . .
H43 H44 2.3048 no . .
H44 H45 2.3237 no . .
H46 H47 2.3210 no . .
H46 H48 2.3356 no . 7_575
H47 H48 2.3396 no . .
H2 H3 2.3656 no . .
Cl1 H18 3.0361 no . 4_565
Cl1 H23B 3.5300 no . 4_565
Cl1 H30 2.8251 no . 1_545
Cl1 H35B 3.4657 no . 1_545
Cl1 H36C 3.2023 no . 1_545
Cl1 H46 3.3939 no . 6_545
Cl2 H14 3.1745 no . 4_575
Cl2 H15 2.8806 no . 4_575
Cl2 H18 3.4922 no . 4_565
Cl2 H19 2.8604 no . 4_565
Cl2 H35C 3.3927 no . 4_575
Cl2 H46 3.1296 no . 6_545
Cl2 H47 3.0207 no . 6_545
Cl3 H14 3.1559 no . 4_575
Cl3 H24B 3.4594 no . 4_575
Cl3 H41 3.5693 no . 4_575
C1 H35B 3.5248 no . 1_545
C2 H35B 2.9255 no . 1_545
C3 H35B 3.4320 no . 1_545
C5 H44 3.5992 no . 2_645
C6 H19 3.1511 no . 4_565
C6 H31 3.2851 no . 1_545
C6 H44 3.3233 no . 2_645
C7 H35B 3.5918 no . 1_545
C7 H43 3.2238 no . 1_545
C7 H44 3.3568 no . 2_645
C8 H26A 3.5654 no . 2_655
C8 H40 3.4777 no . 4_575
C8 H44 3.5686 no . 2_645
C10 H23A 3.5905 no . 7_565
C10 H23B 3.5532 no . 7_565
C10 H48 3.0599 no . 7_575
C11 H24A 3.2560 no . 4_575
C11 H47 3.5821 no . 6_545
C12 H11A 3.5265 no . 6_545
C12 H23A 3.3950 no . 7_565
C12 H23B 3.5096 no . 7_565
C12 H24A 3.4845 no . 7_565
C12 H36B 3.3564 no . 6_545
C12 H36C 3.2718 no . 6_545
C15 H42 3.1035 no . .
C16 H31 3.3398 no . 4_574
C17 H31 3.1817 no . 4_574
C18 H31 2.9443 no . 4_574
C19 H6B 3.3656 no . 4_564
C19 H6C 3.1196 no . 4_564
C19 H31 2.8575 no . 4_574
C19 H42 3.5734 no . 1_545
C20 H31 2.9705 no . 4_574
C20 H43 3.5260 no . 1_545
C21 H31 3.2191 no . 4_574
C23 H10A 3.5682 no . 7_565
C23 H10C 3.5677 no . 7_565
C23 H12A 3.4219 no . 7_565
C23 H12B 3.4861 no . 7_565
C23 H23A 3.1571 no . 7_565
C24 H11C 3.1601 no . 4_574
C24 H12A 3.4930 no . 7_565
C24 H30 3.5741 no . 4_574
C24 H47 3.5749 no . 7_575
C26 H8A 3.3565 no . 2_655
C26 H26A 3.5635 no . 2_655
C26 H38A 3.4194 no . 2_655
C26 H43 3.4867 no . 1_545
C27 H32 3.1249 no . 4_574
C27 H38A 3.4341 no . 2_655
C27 H40 3.4342 no . 3_675
C27 H41 3.4836 no . .
C27 H45 3.5885 no . 3_675
C29 H7B 3.2747 no . 1_565
C30 H6C 3.1447 no . 1_565
C30 H7B 3.0841 no . 1_565
C30 H24C 2.9770 no . 4_575
C31 H6C 2.7419 no . 1_565
C31 H7B 3.2573 no . 1_565
C31 H24C 3.3193 no . 4_575
C32 H6C 3.5626 no . 1_565
C32 H7B 3.5485 no . 1_565
C32 H27B 3.2078 no . 4_575
C35 H7B 3.2781 no . 1_565
C35 H2 3.3361 no . 1_565
C36 H12A 3.1035 no . 6_555
C36 H12C 3.2173 no . 6_555
C38 H26A 3.4948 no . 2_655
C38 H27A 3.2098 no . 2_655
C38 H40 3.2849 no . 4_575
C39 H39A 3.2068 no . 2_655
C39 H42 3.4938 no . .
C40 H6B 3.4283 no . 4_574
C40 H8A 3.5987 no . 4_574
C40 H8C 3.3321 no . 4_574
C40 H27B 3.4158 no . 3_675
C40 H38B 3.3576 no . 2_655
C40 H38C 3.4400 no . 4_574
C41 H6B 2.9815 no . 4_574
C41 H8C 3.4072 no . 4_574
C41 H27A 3.5788 no . .
C41 H27C 3.4554 no . .
C41 H38C 3.5505 no . 4_574
C41 H39B 3.5588 no . .
C42 H6B 3.4070 no . 4_574
C42 H15 3.2201 no . .
C42 H19 3.3180 no . 1_565
C42 H20 3.2412 no . 1_565
C42 H39B 3.0504 no . .
C42 H39C 3.4949 no . .
C43 H7A 3.5790 no . 1_565
C43 H20 2.9228 no . 1_565
C43 H26C 3.3844 no . 1_565
C43 H39C 3.5708 no . .
C44 H6A 3.1425 no . 2_665
C44 H7A 3.3145 no . 2_665
C44 H20 3.5885 no . 1_565
C44 H26C 3.4928 no . 1_565
C45 H6A 3.2905 no . 2_665
C45 H27B 3.2988 no . 3_675
C45 H32 3.4476 no . 2_655
C45 H38B 3.3335 no . 2_655
C46 H10A 3.4949 no . .
C46 H35A 2.8420 no . 7_575
C46 H36A 3.0584 no . .
C46 H36A 3.5254 no . 7_575
C47 H11B 3.2236 no . 6_555
C47 H34 3.3511 no . 7_575
C47 H35A 3.2195 no . 7_575
C47 H36A 3.2187 no . .
C47 H36A 3.3812 no . 7_575
C48 H10A 3.2304 no . 7_575
C48 H10B 3.5993 no . 7_575
C48 H35A 3.3100 no . .
C48 H36A 3.4440 no . .
C48 H36A 3.1513 no . 7_575
H6A C44 3.1425 no . 2_645
H6A C45 3.2905 no . 2_645
H6A H19 3.5287 no . 4_565
H6A H20 3.5381 no . 4_565
H6A H31 3.3697 no . 1_545
H6A H44 2.4439 no . 2_645
H6A H45 2.7553 no . 2_645
H6B C19 3.3656 no . 4_565
H6B C40 3.4283 no . 4_575
H6B C41 2.9815 no . 4_575
H6B C42 3.4070 no . 4_575
H6B H19 2.6821 no . 4_565
H6B H41 2.9378 no . 4_575
H6C C19 3.1196 no . 4_565
H6C C30 3.1447 no . 1_545
H6C C31 2.7419 no . 1_545
H6C C32 3.5626 no . 1_545
H6C H19 2.8157 no . 4_565
H6C H30 3.1102 no . 1_545
H6C H31 2.4180 no . 1_545
H7A C43 3.5790 no . 1_545
H7A C44 3.3145 no . 2_645
H7A H39C 3.5194 no . 1_545
H7A H43 2.7198 no . 1_545
H7A H44 2.4929 no . 2_645
H7B C29 3.2747 no . 1_545
H7B C30 3.0841 no . 1_545
H7B C31 3.2573 no . 1_545
H7B C32 3.5485 no . 1_545
H7B C35 3.2781 no . 1_545
H7B H30 3.3907 no . 1_545
H7B H35B 2.8381 no . 1_545
H7B H35C 2.9177 no . 1_545
H7C H35C 3.4491 no . 1_545
H7C H42 3.3962 no . 1_545
H7C H43 2.8716 no . 1_545
H8A C26 3.3565 no . 2_655
H8A C40 3.5987 no . 4_575
H8A H26A 2.9092 no . 2_655
H8A H26C 3.0192 no . 2_655
H8A H40 3.1544 no . 4_575
H8A H44 2.7729 no . 2_645
H8B H26A 3.5550 no . 2_655
H8C C40 3.3321 no . 4_575
H8C C41 3.4072 no . 4_575
H8C H40 2.8943 no . 4_575
H8C H41 3.0630 no . 4_575
H10A C23 3.5682 no . 7_565
H10A C46 3.4949 no . .
H10A C48 3.2304 no . 7_575
H10A H23A 3.3937 no . 7_565
H10A H23B 2.9437 no . 7_565
H10A H46 3.1930 no . .
H10A H48 2.6939 no . 7_575
H10B C48 3.5993 no . 7_575
H10B H48 3.1393 no . 7_575
H10C C23 3.5677 no . 7_565
H10C H23A 3.0036 no . 7_565
H10C H23B 3.3542 no . 7_565
H10C H48 2.8435 no . 7_575
H11A C12 3.5265 no . 6_555
H11A H12B 3.3393 no . 6_555
H11A H12C 2.9495 no . 6_555
H11A H24A 3.2577 no . 4_575
H11A H36A 3.5273 no . 6_545
H11A H36C 3.3168 no . 6_545
H11B C47 3.2236 no . 6_545
H11B H24A 3.1567 no . 4_575
H11B H24B 3.5921 no . 4_575
H11B H36A 3.3218 no . 6_545
H11B H46 3.5572 no . 6_545
H11B H47 2.7148 no . 6_545
H11C C24 3.1601 no . 4_575
H11C H24A 2.8209 no . 4_575
H11C H24B 3.0713 no . 4_575
H11C H24C 3.0559 no . 4_575
H12A C23 3.4219 no . 7_565
H12A C24 3.4930 no . 7_565
H12A C36 3.1035 no . 6_545
H12A H23A 3.1522 no . 7_565
H12A H23B 2.8624 no . 7_565
H12A H24A 3.1971 no . 7_565
H12A H24C 2.9786 no . 7_565
H12A H36A 3.3160 no . 6_545
H12A H36B 2.9699 no . 6_545
H12A H36C 2.5549 no . 6_545
H12B C23 3.4861 no . 7_565
H12B H11A 3.3393 no . 6_545
H12B H23A 2.7982 no . 7_565
H12B H23B 3.3427 no . 7_565
H12B H24A 2.9769 no . 7_565
H12B H24C 3.5538 no . 7_565
H12C C36 3.2173 no . 6_545
H12C H11A 2.9495 no . 6_545
H12C H36A 3.1189 no . 6_545
H12C H36B 2.8583 no . 6_545
H12C H36C 3.1360 no . 6_545
H14 Cl2 3.1745 no . 4_574
H14 Cl3 3.1559 no . 4_574
H14 H41 3.1955 no . .
H15 Cl2 2.8806 no . 4_574
H15 C42 3.2201 no . .
H15 H41 3.4055 no . .
H15 H42 2.3885 no . .
H18 Cl1 3.0361 no . 4_564
H18 Cl2 3.4922 no . 4_564
H18 H30 3.5928 no . 4_574
H18 H31 3.4064 no . 4_574
H18 H46 3.2911 no . 7_565
H19 Cl2 2.8604 no . 4_564
H19 C6 3.1511 no . 4_564
H19 C42 3.3180 no . 1_545
H19 H6A 3.5287 no . 4_564
H19 H6B 2.6821 no . 4_564
H19 H6C 2.8157 no . 4_564
H19 H31 3.3050 no . 4_574
H19 H35C 3.4231 no . 1_545
H19 H42 2.9345 no . 1_545
H20 C42 3.2412 no . 1_545
H20 C43 2.9228 no . 1_545
H20 C44 3.5885 no . 1_545
H20 H6A 3.5381 no . 4_564
H20 H31 3.4344 no . 4_574
H20 H42 3.3001 no . 1_545
H20 H43 2.7652 no . 1_545
H20 H45 3.2927 no . 3_675
H22 H48 3.4244 no . 7_575
H23A C10 3.5905 no . 7_565
H23A C12 3.3950 no . 7_565
H23A C23 3.1571 no . 7_565
H23A H10A 3.3937 no . 7_565
H23A H10C 3.0036 no . 7_565
H23A H12A 3.1522 no . 7_565
H23A H12B 2.7982 no . 7_565
H23A H23A 2.4571 no . 7_565
H23A H23C 3.0058 no . 7_565
H23A H48 3.4407 no . 7_575
H23B Cl1 3.5300 no . 4_564
H23B C10 3.5532 no . 7_565
H23B C12 3.5096 no . 7_565
H23B H10A 2.9437 no . 7_565
H23B H10C 3.3542 no . 7_565
H23B H12A 2.8624 no . 7_565
H23B H12B 3.3427 no . 7_565
H23B H46 3.3406 no . 7_565
H23B H48 3.4091 no . 1_545
H23C H23A 3.0058 no . 7_565
H23C H48 3.2288 no . 1_545
H24A C11 3.2560 no . 4_574
H24A C12 3.4845 no . 7_565
H24A H11A 3.2577 no . 4_574
H24A H11B 3.1567 no . 4_574
H24A H11C 2.8209 no . 4_574
H24A H12A 3.1971 no . 7_565
H24A H12B 2.9769 no . 7_565
H24A H47 3.0001 no . 7_575
H24A H48 3.1926 no . 7_575
H24B Cl3 3.4594 no . 4_574
H24B H11B 3.5921 no . 4_574
H24B H11C 3.0713 no . 4_574
H24B H47 3.3015 no . 7_575
H24C C30 2.9770 no . 4_574
H24C C31 3.3193 no . 4_574
H24C H11C 3.0559 no . 4_574
H24C H12A 2.9786 no . 7_565
H24C H12B 3.5538 no . 7_565
H24C H30 2.6330 no . 4_574
H24C H31 3.2352 no . 4_574
H24C H36B 3.2972 no . 4_574
H24C H36C 3.2304 no . 4_574
H26A C8 3.5654 no . 2_655
H26A C26 3.5635 no . 2_655
H26A C38 3.4948 no . 2_655
H26A H8A 2.9092 no . 2_655
H26A H8B 3.5550 no . 2_655
H26A H26A 2.9637 no . 2_655
H26A H26B 3.2507 no . 2_655
H26A H38A 2.5303 no . 2_655
H26A H40 3.4535 no . 3_675
H26B H26A 3.2507 no . 2_655
H26B H26B 3.5590 no . 2_655
H26B H43 3.0375 no . 1_545
H26C C43 3.3844 no . 1_545
H26C C44 3.4928 no . 1_545
H26C H8A 3.0192 no . 2_655
H26C H40 3.1941 no . 3_675
H26C H43 3.0195 no . 1_545
H26C H44 3.2168 no . 1_545
H26C H45 3.0038 no . 3_675
H27A C38 3.2098 no . 2_655
H27A C41 3.5788 no . .
H27A H38A 2.5371 no . 2_655
H27A H38B 3.1078 no . 2_655
H27A H38C 3.5660 no . 2_655
H27A H40 3.1200 no . 3_675
H27A H41 3.3010 no . .
H27B C32 3.2078 no . 4_574
H27B C40 3.4158 no . 3_675
H27B C45 3.2988 no . 3_675
H27B H31 3.3218 no . 4_574
H27B H32 2.3748 no . 4_574
H27B H38B 3.1757 no . 4_574
H27B H38C 3.4693 no . 4_574
H27B H40 2.8830 no . 3_675
H27B H45 2.6736 no . 3_675
H27C C41 3.4554 no . .
H27C H32 3.0350 no . 4_574
H27C H38C 3.4498 no . 4_574
H27C H41 2.8086 no . .
H30 Cl1 2.8251 no . 1_565
H30 C24 3.5741 no . 4_575
H30 H6C 3.1102 no . 1_565
H30 H7B 3.3907 no . 1_565
H30 H18 3.5928 no . 4_575
H30 H24C 2.6330 no . 4_575
H31 C6 3.2851 no . 1_565
H31 C16 3.3398 no . 4_575
H31 C17 3.1817 no . 4_575
H31 C18 2.9443 no . 4_575
H31 C19 2.8575 no . 4_575
H31 C20 2.9705 no . 4_575
H31 C21 3.2191 no . 4_575
H31 H6A 3.3697 no . 1_565
H31 H6C 2.4180 no . 1_565
H31 H18 3.4064 no . 4_575
H31 H19 3.3050 no . 4_575
H31 H20 3.4344 no . 4_575
H31 H24C 3.2352 no . 4_575
H31 H27B 3.3218 no . 4_575
H32 C27 3.1249 no . 4_575
H32 C45 3.4476 no . 2_655
H32 H27B 2.3748 no . 4_575
H32 H27C 3.0350 no . 4_575
H32 H45 2.9632 no . 2_655
H34 C47 3.3511 no . 7_575
H34 H47 3.2592 no . 7_575
H35A C46 2.8420 no . 7_575
H35A C47 3.2195 no . 7_575
H35A C48 3.3100 no . .
H35A H46 2.8354 no . 7_575
H35A H47 3.4424 no . 7_575
H35A H48 3.5833 no . .
H35B Cl1 3.4657 no . 1_565
H35B C1 3.5248 no . 1_565
H35B C2 2.9255 no . 1_565
H35B C3 3.4320 no . 1_565
H35B C7 3.5918 no . 1_565
H35B H7B 2.8381 no . 1_565
H35B H2 2.7237 no . 1_565
H35B H3 3.5253 no . 1_565
H35C Cl2 3.3927 no . 4_574
H35C H7B 2.9177 no . 1_565
H35C H7C 3.4491 no . 1_565
H35C H19 3.4231 no . 1_565
H35C H42 3.4676 no . .
H35C H2 3.1914 no . 1_565
H36A C46 3.0584 no . .
H36A C46 3.5254 no . 7_575
H36A C47 3.2187 no . .
H36A C47 3.3812 no . 7_575
H36A C48 3.4440 no . .
H36A C48 3.1513 no . 7_575
H36A H11A 3.5273 no . 6_555
H36A H11B 3.3218 no . 6_555
H36A H12A 3.3160 no . 6_555
H36A H12C 3.1189 no . 6_555
H36A H46 3.4334 no . .
H36A H48 3.5819 no . 7_575
H36B C12 3.3564 no . 6_555
H36B H12A 2.9699 no . 6_555
H36B H12C 2.8583 no . 6_555
H36B H24C 3.2972 no . 4_575
H36C Cl1 3.2023 no . 1_565
H36C C12 3.2718 no . 6_555
H36C H11A 3.3168 no . 6_555
H36C H12A 2.5549 no . 6_555
H36C H12C 3.1360 no . 6_555
H36C H24C 3.2304 no . 4_575
H38A C26 3.4194 no . 2_655
H38A C27 3.4341 no . 2_655
H38A H26A 2.5303 no . 2_655
H38A H27A 2.5371 no . 2_655
H38A H39A 3.0949 no . 2_655
H38A H40 3.0612 no . 4_575
H38B C40 3.3576 no . 2_655
H38B C45 3.3335 no . 2_655
H38B H27A 3.1078 no . 2_655
H38B H27B 3.1757 no . 4_575
H38B H40 3.4230 no . 2_655
H38B H45 3.4068 no . 2_655
H38C C40 3.4400 no . 4_575
H38C C41 3.5505 no . 4_575
H38C H27A 3.5660 no . 2_655
H38C H27B 3.4693 no . 4_575
H38C H27C 3.4498 no . 4_575
H38C H40 2.7115 no . 4_575
H38C H41 2.9758 no . 4_575
H39A C39 3.2068 no . 2_655
H39A H38A 3.0949 no . 2_655
H39A H39A 2.4266 no . 2_655
H39A H39C 3.1692 no . 2_655
H39B C41 3.5588 no . .
H39B C42 3.0504 no . .
H39B H42 2.7644 no . .
H39C C42 3.4949 no . .
H39C C43 3.5708 no . .
H39C H7A 3.5194 no . 1_565
H39C H39A 3.1692 no . 2_655
H39C H39C 3.3455 no . 2_655
H39C H42 3.3578 no . .
H39C H43 3.4557 no . .
H40 C8 3.4777 no . 4_574
H40 C27 3.4342 no . 3_675
H40 C38 3.2849 no . 4_574
H40 H8A 3.1544 no . 4_574
H40 H8C 2.8943 no . 4_574
H40 H26A 3.4535 no . 3_675
H40 H26C 3.1941 no . 3_675
H40 H27A 3.1200 no . 3_675
H40 H27B 2.8830 no . 3_675
H40 H38A 3.0612 no . 4_574
H40 H38B 3.4230 no . 2_655
H40 H38C 2.7115 no . 4_574
H41 Cl3 3.5693 no . 4_574
H41 C27 3.4836 no . .
H41 H6B 2.9378 no . 4_574
H41 H8C 3.0630 no . 4_574
H41 H14 3.1955 no . .
H41 H15 3.4055 no . .
H41 H27A 3.3010 no . .
H41 H27C 2.8086 no . .
H41 H38C 2.9758 no . 4_574
H42 C15 3.1035 no . .
H42 C19 3.5734 no . 1_565
H42 C39 3.4938 no . .
H42 H7C 3.3962 no . 1_565
H42 H15 2.3885 no . .
H42 H19 2.9345 no . 1_565
H42 H20 3.3001 no . 1_565
H42 H35C 3.4676 no . .
H42 H39B 2.7644 no . .
H42 H39C 3.3578 no . .
H43 C7 3.2238 no . 1_565
H43 C20 3.5260 no . 1_565
H43 C26 3.4867 no . 1_565
H43 H7A 2.7198 no . 1_565
H43 H7C 2.8716 no . 1_565
H43 H20 2.7652 no . 1_565
H43 H26B 3.0375 no . 1_565
H43 H26C 3.0195 no . 1_565
H43 H39C 3.4557 no . .
H44 C5 3.5992 no . 2_665
H44 C6 3.3233 no . 2_665
H44 C7 3.3568 no . 2_665
H44 C8 3.5686 no . 2_665
H44 H6A 2.4439 no . 2_665
H44 H7A 2.4929 no . 2_665
H44 H8A 2.7729 no . 2_665
H44 H26C 3.2168 no . 1_565
H45 C27 3.5885 no . 3_675
H45 H6A 2.7553 no . 2_665
H45 H20 3.2927 no . 3_675
H45 H26C 3.0038 no . 3_675
H45 H27B 2.6736 no . 3_675
H45 H32 2.9632 no . 2_655
H45 H38B 3.4068 no . 2_655
H46 Cl1 3.3939 no . 6_555
H46 Cl2 3.1296 no . 6_555
H46 H10A 3.1930 no . .
H46 H11B 3.5572 no . 6_555
H46 H18 3.2911 no . 7_565
H46 H23B 3.3406 no . 7_565
H46 H35A 2.8354 no . 7_575
H46 H36A 3.4334 no . .
H47 Cl2 3.0207 no . 6_555
H47 C11 3.5821 no . 6_555
H47 C24 3.5749 no . 7_575
H47 H11B 2.7148 no . 6_555
H47 H24A 3.0001 no . 7_575
H47 H24B 3.3015 no . 7_575
H47 H34 3.2592 no . 7_575
H47 H35A 3.4424 no . 7_575
H48 C10 3.0599 no . 7_575
H48 H10A 2.6939 no . 7_575
H48 H10B 3.1393 no . 7_575
H48 H10C 2.8435 no . 7_575
H48 H22 3.4244 no . 7_575
H48 H23A 3.4407 no . 7_575
H48 H23B 3.4091 no . 1_565
H48 H23C 3.2288 no . 1_565
H48 H24A 3.1926 no . 7_575
H48 H35A 3.5833 no . .
H48 H36A 3.5819 no . 7_575
H2 C35 3.3361 no . 1_545
H2 H35B 2.7237 no . 1_545
H2 H35C 3.1914 no . 1_545
H3 H35B 3.5253 no . 1_545

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    ', Air-sensitive'
